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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-10 23:10:00 UTC

Update Date

2021-09-26 22:55:00 UTC

HMDB ID

HMDB0246129

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Perfluorooctanesulfonyl fluoride

Description

Perfluorooctanesulfonyl fluoride belongs to the class of organic compounds known as perfluoroalkanesulfonyl fluorides. These are organic compounds containing an alkyl chain attached to the sulfur of an organosulfonyl fluoride group, where all hydrogens of the alkyl chain are replaced by fluorine atoms. Based on a literature review very few articles have been published on Perfluorooctanesulfonyl fluoride. This compound has been identified in human blood as reported by (PMID: 31557052 ). Perfluorooctanesulfonyl fluoride is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Perfluorooctanesulfonyl fluoride is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI


  Mrv1572004191603202D          

 29 28  0  0  0  0            999 V2000
   -0.0000    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250    4.1250    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    4.1250    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250    3.3000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    3.3000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250    4.9500    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    4.9500    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250    2.4750    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    2.4750    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250    5.7750    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    5.7750    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250    1.6500    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    1.6500    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    7.4250    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250    6.6000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    6.6000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250    0.8250    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.8250    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -0.8250    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
  9  1  1  0  0  0  0
 10  1  1  0  0  0  0
 11  2  1  0  0  0  0
 12  2  1  0  0  0  0
 13  3  1  0  0  0  0
 14  3  1  0  0  0  0
 15  4  1  0  0  0  0
 16  4  1  0  0  0  0
 17  5  1  0  0  0  0
 18  5  1  0  0  0  0
 19  6  1  0  0  0  0
 20  6  1  0  0  0  0
 21  7  1  0  0  0  0
 22  7  1  0  0  0  0
 23  7  1  0  0  0  0
 24  8  1  0  0  0  0
 25  8  1  0  0  0  0
 29  8  1  0  0  0  0
 29 26  1  0  0  0  0
 29 27  2  0  0  0  0
 29 28  2  0  0  0  0
M  END

HMDB0246129
     RDKit          3D
Perfluorooctanesulfonyl fluoride
 29 28  0  0  0  0  0  0  0  0999 V2000
    4.8943   -0.2286   -1.8757 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4794   -1.0611   -0.7121 S   0  0  0  0  0  6  0  0  0  0  0  0
    4.6856   -2.5177   -0.9840 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3138   -0.5657    0.6462 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.7315   -0.8469   -0.3440 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9960   -1.2550   -1.4679 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4462   -1.6069    0.7424 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.5181    0.6070   -0.0891 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8231    1.3849   -1.1889 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.5576    0.9442    0.8383 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2430    0.8972    0.5845 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1774    2.2966    0.7446 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.3215    0.4603    1.9339 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0175    0.3600   -0.0376 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0547   -0.9934   -0.0631 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1249    0.7838   -1.3606 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1698    0.8958    0.7586 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0608    0.4679    2.0568 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9601    2.2916    0.8155 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5210    0.6964    0.2140 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4145    1.2811    1.1299 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7254    1.4158   -0.9629 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0079   -0.6904    0.0212 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2742   -1.4707   -0.8386 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2061   -1.3086    1.2434 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4038   -0.6021   -0.6165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2038    0.0709   -1.8264 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8959   -1.8561   -0.8855 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2567    0.1497    0.1232 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  2  0
  2  4  1  0
  2  5  1  0
  5  6  1  0
  5  7  1  0
  5  8  1  0
  8  9  1  0
  8 10  1  0
  8 11  1  0
 11 12  1  0
 11 13  1  0
 11 14  1  0
 14 15  1  0
 14 16  1  0
 14 17  1  0
 17 18  1  0
 17 19  1  0
 17 20  1  0
 20 21  1  0
 20 22  1  0
 20 23  1  0
 23 24  1  0
 23 25  1  0
 23 26  1  0
 26 27  1  0
 26 28  1  0
 26 29  1  0
M  END


  Mrv1572004191603202D          

 29 28  0  0  0  0            999 V2000
   -0.0000    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250    4.1250    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    4.1250    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250    3.3000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    3.3000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250    4.9500    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    4.9500    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250    2.4750    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    2.4750    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250    5.7750    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    5.7750    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250    1.6500    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    1.6500    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    7.4250    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250    6.6000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    6.6000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250    0.8250    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.8250    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -0.8250    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
  9  1  1  0  0  0  0
 10  1  1  0  0  0  0
 11  2  1  0  0  0  0
 12  2  1  0  0  0  0
 13  3  1  0  0  0  0
 14  3  1  0  0  0  0
 15  4  1  0  0  0  0
 16  4  1  0  0  0  0
 17  5  1  0  0  0  0
 18  5  1  0  0  0  0
 19  6  1  0  0  0  0
 20  6  1  0  0  0  0
 21  7  1  0  0  0  0
 22  7  1  0  0  0  0
 23  7  1  0  0  0  0
 24  8  1  0  0  0  0
 25  8  1  0  0  0  0
 29  8  1  0  0  0  0
 29 26  1  0  0  0  0
 29 27  2  0  0  0  0
 29 28  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0246129

> <DATABASE_NAME>
hmdb

> <SMILES>
FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)S(F)(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C8F18O2S/c9-1(10,3(13,14)5(17,18)7(21,22)23)2(11,12)4(15,16)6(19,20)8(24,25)29(26,27)28

> <INCHI_KEY>
BHFJBHMTEDLICO-UHFFFAOYSA-N

> <FORMULA>
C8F18O2S

> <MOLECULAR_WEIGHT>
502.12

> <EXACT_MASS>
501.933157348

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
29

> <JCHEM_AVERAGE_POLARIZABILITY>
21.981088316345026

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
heptadecafluorooctane-1-sulfonyl fluoride

> <ALOGPS_LOGP>
4.53

> <JCHEM_LOGP>
5.9076349630000005

> <ALOGPS_LOGS>
-4.01

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
34.14

> <JCHEM_REFRACTIVITY>
49.915600000000026

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.89e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
heptadecafluorooctane-1-sulfonyl fluoride

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0246129
     RDKit          3D
Perfluorooctanesulfonyl fluoride
 29 28  0  0  0  0  0  0  0  0999 V2000
    4.8943   -0.2286   -1.8757 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4794   -1.0611   -0.7121 S   0  0  0  0  0  6  0  0  0  0  0  0
    4.6856   -2.5177   -0.9840 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3138   -0.5657    0.6462 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.7315   -0.8469   -0.3440 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9960   -1.2550   -1.4679 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4462   -1.6069    0.7424 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.5181    0.6070   -0.0891 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8231    1.3849   -1.1889 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.5576    0.9442    0.8383 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2430    0.8972    0.5845 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1774    2.2966    0.7446 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.3215    0.4603    1.9339 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0175    0.3600   -0.0376 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0547   -0.9934   -0.0631 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1249    0.7838   -1.3606 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1698    0.8958    0.7586 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0608    0.4679    2.0568 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9601    2.2916    0.8155 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5210    0.6964    0.2140 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4145    1.2811    1.1299 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7254    1.4158   -0.9629 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0079   -0.6904    0.0212 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2742   -1.4707   -0.8386 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2061   -1.3086    1.2434 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4038   -0.6021   -0.6165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2038    0.0709   -1.8264 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8959   -1.8561   -0.8855 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2567    0.1497    0.1232 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  2  0
  2  4  1  0
  2  5  1  0
  5  6  1  0
  5  7  1  0
  5  8  1  0
  8  9  1  0
  8 10  1  0
  8 11  1  0
 11 12  1  0
 11 13  1  0
 11 14  1  0
 14 15  1  0
 14 16  1  0
 14 17  1  0
 17 18  1  0
 17 19  1  0
 17 20  1  0
 20 21  1  0
 20 22  1  0
 20 23  1  0
 23 24  1  0
 23 25  1  0
 23 26  1  0
 26 27  1  0
 26 28  1  0
 26 29  1  0
M  END

HEADER    PROTEIN                                 19-APR-16   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-APR-16         0                                  
HETATM    1  C   UNK     0      -0.000   7.700   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.000   6.160   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.000   9.240   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.000   4.620   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.000  10.780   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000   3.080   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.000  12.320   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    9  F   UNK     0      -1.540   7.700   0.000  0.00  0.00           F+0
HETATM   10  F   UNK     0       1.540   7.700   0.000  0.00  0.00           F+0
HETATM   11  F   UNK     0      -1.540   6.160   0.000  0.00  0.00           F+0
HETATM   12  F   UNK     0       1.540   6.160   0.000  0.00  0.00           F+0
HETATM   13  F   UNK     0      -1.540   9.240   0.000  0.00  0.00           F+0
HETATM   14  F   UNK     0       1.540   9.240   0.000  0.00  0.00           F+0
HETATM   15  F   UNK     0      -1.540   4.620   0.000  0.00  0.00           F+0
HETATM   16  F   UNK     0       1.540   4.620   0.000  0.00  0.00           F+0
HETATM   17  F   UNK     0      -1.540  10.780   0.000  0.00  0.00           F+0
HETATM   18  F   UNK     0       1.540  10.780   0.000  0.00  0.00           F+0
HETATM   19  F   UNK     0      -1.540   3.080   0.000  0.00  0.00           F+0
HETATM   20  F   UNK     0       1.540   3.080   0.000  0.00  0.00           F+0
HETATM   21  F   UNK     0      -0.000  13.860   0.000  0.00  0.00           F+0
HETATM   22  F   UNK     0      -1.540  12.320   0.000  0.00  0.00           F+0
HETATM   23  F   UNK     0       1.540  12.320   0.000  0.00  0.00           F+0
HETATM   24  F   UNK     0      -1.540   1.540   0.000  0.00  0.00           F+0
HETATM   25  F   UNK     0       1.540   1.540   0.000  0.00  0.00           F+0
HETATM   26  F   UNK     0      -0.000  -1.540   0.000  0.00  0.00           F+0
HETATM   27  O   UNK     0      -1.540   0.000   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0       1.540   0.000   0.000  0.00  0.00           O+0
HETATM   29  S   UNK     0       0.000   0.000   0.000  0.00  0.00           S+0
CONECT    1    2    3    9   10                                             
CONECT    2    1    4   11   12                                             
CONECT    3    1    5   13   14                                             
CONECT    4    2    6   15   16                                             
CONECT    5    3    7   17   18                                             
CONECT    6    4    8   19   20                                             
CONECT    7    5   21   22   23                                             
CONECT    8    6   24   25   29                                             
CONECT    9    1                                                            
CONECT   10    1                                                            
CONECT   11    2                                                            
CONECT   12    2                                                            
CONECT   13    3                                                            
CONECT   14    3                                                            
CONECT   15    4                                                            
CONECT   16    4                                                            
CONECT   17    5                                                            
CONECT   18    5                                                            
CONECT   19    6                                                            
CONECT   20    6                                                            
CONECT   21    7                                                            
CONECT   22    7                                                            
CONECT   23    7                                                            
CONECT   24    8                                                            
CONECT   25    8                                                            
CONECT   26   29                                                            
CONECT   27   29                                                            
CONECT   28   29                                                            
CONECT   29    8   26   27   28                                             
MASTER        0    0    0    0    0    0    0    0   29    0   56    0
END

COMPND    HMDB0246129
HETATM    1  O1  UNL     1       4.894  -0.229  -1.876  1.00  0.00           O  
HETATM    2  S1  UNL     1       4.479  -1.061  -0.712  1.00  0.00           S  
HETATM    3  O2  UNL     1       4.686  -2.518  -0.984  1.00  0.00           O  
HETATM    4  F1  UNL     1       5.314  -0.566   0.646  1.00  0.00           F  
HETATM    5  C1  UNL     1       2.732  -0.847  -0.344  1.00  0.00           C  
HETATM    6  F2  UNL     1       1.996  -1.255  -1.468  1.00  0.00           F  
HETATM    7  F3  UNL     1       2.446  -1.607   0.742  1.00  0.00           F  
HETATM    8  C2  UNL     1       2.518   0.607  -0.089  1.00  0.00           C  
HETATM    9  F4  UNL     1       2.823   1.385  -1.189  1.00  0.00           F  
HETATM   10  F5  UNL     1       3.558   0.944   0.838  1.00  0.00           F  
HETATM   11  C3  UNL     1       1.243   0.897   0.584  1.00  0.00           C  
HETATM   12  F6  UNL     1       1.177   2.297   0.745  1.00  0.00           F  
HETATM   13  F7  UNL     1       1.322   0.460   1.934  1.00  0.00           F  
HETATM   14  C4  UNL     1      -0.017   0.360  -0.038  1.00  0.00           C  
HETATM   15  F8  UNL     1       0.055  -0.993  -0.063  1.00  0.00           F  
HETATM   16  F9  UNL     1      -0.125   0.784  -1.361  1.00  0.00           F  
HETATM   17  C5  UNL     1      -1.170   0.896   0.759  1.00  0.00           C  
HETATM   18  F10 UNL     1      -1.061   0.468   2.057  1.00  0.00           F  
HETATM   19  F11 UNL     1      -0.960   2.292   0.815  1.00  0.00           F  
HETATM   20  C6  UNL     1      -2.521   0.696   0.214  1.00  0.00           C  
HETATM   21  F12 UNL     1      -3.414   1.281   1.130  1.00  0.00           F  
HETATM   22  F13 UNL     1      -2.725   1.416  -0.963  1.00  0.00           F  
HETATM   23  C7  UNL     1      -3.008  -0.690   0.021  1.00  0.00           C  
HETATM   24  F14 UNL     1      -2.274  -1.471  -0.839  1.00  0.00           F  
HETATM   25  F15 UNL     1      -3.206  -1.309   1.243  1.00  0.00           F  
HETATM   26  C8  UNL     1      -4.404  -0.602  -0.617  1.00  0.00           C  
HETATM   27  F16 UNL     1      -4.204   0.071  -1.826  1.00  0.00           F  
HETATM   28  F17 UNL     1      -4.896  -1.856  -0.886  1.00  0.00           F  
HETATM   29  F18 UNL     1      -5.257   0.150   0.123  1.00  0.00           F  
CONECT    1    2    2
CONECT    2    3    3    4    5
CONECT    5    6    7    8
CONECT    8    9   10   11
CONECT   11   12   13   14
CONECT   14   15   16   17
CONECT   17   18   19   20
CONECT   20   21   22   23
CONECT   23   24   25   26
CONECT   26   27   28   29
END

HMDB0246129
     RDKit          3D
Perfluorooctanesulfonyl fluoride
 29 28  0  0  0  0  0  0  0  0999 V2000
    4.8943   -0.2286   -1.8757 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4794   -1.0611   -0.7121 S   0  0  0  0  0  6  0  0  0  0  0  0
    4.6856   -2.5177   -0.9840 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3138   -0.5657    0.6462 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.7315   -0.8469   -0.3440 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9960   -1.2550   -1.4679 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4462   -1.6069    0.7424 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.5181    0.6070   -0.0891 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8231    1.3849   -1.1889 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.5576    0.9442    0.8383 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2430    0.8972    0.5845 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1774    2.2966    0.7446 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.3215    0.4603    1.9339 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0175    0.3600   -0.0376 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0547   -0.9934   -0.0631 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1249    0.7838   -1.3606 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1698    0.8958    0.7586 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0608    0.4679    2.0568 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9601    2.2916    0.8155 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5210    0.6964    0.2140 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4145    1.2811    1.1299 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7254    1.4158   -0.9629 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0079   -0.6904    0.0212 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2742   -1.4707   -0.8386 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2061   -1.3086    1.2434 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4038   -0.6021   -0.6165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2038    0.0709   -1.8264 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8959   -1.8561   -0.8855 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2567    0.1497    0.1232 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  2  0
  2  4  1  0
  2  5  1  0
  5  6  1  0
  5  7  1  0
  5  8  1  0
  8  9  1  0
  8 10  1  0
  8 11  1  0
 11 12  1  0
 11 13  1  0
 11 14  1  0
 14 15  1  0
 14 16  1  0
 14 17  1  0
 17 18  1  0
 17 19  1  0
 17 20  1  0
 20 21  1  0
 20 22  1  0
 20 23  1  0
 23 24  1  0
 23 25  1  0
 23 26  1  0
 26 27  1  0
 26 28  1  0
 26 29  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Perfluorooctanesulphonyl fluoride	Generator
Heptadecafluorooctane-1-sulphonyl fluoride	HMDB

Chemical Formula

C₈F₁₈O₂S

Average Molecular Weight

502.12

Monoisotopic Molecular Weight

501.933157348

IUPAC Name

heptadecafluorooctane-1-sulfonyl fluoride

Traditional Name

heptadecafluorooctane-1-sulfonyl fluoride

CAS Registry Number

Not Available

SMILES

FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)S(F)(=O)=O

InChI Identifier

InChI=1S/C8F18O2S/c9-1(10,3(13,14)5(17,18)7(21,22)23)2(11,12)4(15,16)6(19,20)8(24,25)29(26,27)28

InChI Key

BHFJBHMTEDLICO-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as perfluoroalkanesulfonyl fluorides. These are organic compounds containing an alkyl chain attached to the sulfur of an organosulfonyl fluoride group, where all hydrogens of the alkyl chain are replaced by fluorine atoms.

Kingdom

Organic compounds

Super Class

Organohalogen compounds

Class

Alkyl halides

Sub Class

Alkyl fluorides

Direct Parent

Perfluoroalkanesulfonyl fluorides

Alternative Parents

Substituents

Perfluoroalkanesulfonyl fluoride
Sulfonyl
Sulfonyl halide
Sulfonyl fluoride
Organosulfonic acid or derivatives
Organic sulfonic acid or derivatives
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organosulfur compound
Organofluoride
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

sulfonic acid derivative (CHEBI:81538 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	4.53	ALOGPS
logP	5.91	ChemAxon
logS	-4	ALOGPS
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	34.14 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	49.92 m³·mol⁻¹	ChemAxon
Polarizability	21.98 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	184.721	30932474
DeepCCS	[M-H]-	182.326	30932474
DeepCCS	[M-2H]-	215.324	30932474
DeepCCS	[M+Na]+	190.634	30932474
AllCCS	[M+H]+	182.9	32859911
AllCCS	[M+H-H2O]+	180.8	32859911
AllCCS	[M+NH4]+	184.8	32859911
AllCCS	[M+Na]+	185.3	32859911
AllCCS	[M-H]-	155.7	32859911
AllCCS	[M+Na-2H]-	154.8	32859911
AllCCS	[M+HCOO]-	154.1	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Perfluorooctanesulfonyl fluoride	FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)S(F)(=O)=O	1143.3	Standard polar	33892256
Perfluorooctanesulfonyl fluoride	FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)S(F)(=O)=O	876.6	Standard non polar	33892256
Perfluorooctanesulfonyl fluoride	FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)S(F)(=O)=O	840.3	Semi standard non polar	33892256

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Perfluorooctanesulfonyl fluoride 10V, Positive-QTOF	splash10-0udi-0000090000-d1260c42cd25f7816eba	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Perfluorooctanesulfonyl fluoride 20V, Positive-QTOF	splash10-0udi-0000090000-d1260c42cd25f7816eba	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Perfluorooctanesulfonyl fluoride 40V, Positive-QTOF	splash10-0udi-0000090000-d1260c42cd25f7816eba	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Perfluorooctanesulfonyl fluoride 10V, Negative-QTOF	splash10-0udi-0000090000-21681f4514ac8439732f	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Perfluorooctanesulfonyl fluoride 20V, Negative-QTOF	splash10-0udi-0000090000-21681f4514ac8439732f	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Perfluorooctanesulfonyl fluoride 40V, Negative-QTOF	splash10-0udi-0000090000-21681f4514ac8439732f	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Perfluorooctanesulfonyl fluoride 10V, Positive-QTOF	splash10-0udi-0000090000-73f37837256ae00f026e	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Perfluorooctanesulfonyl fluoride 20V, Positive-QTOF	splash10-0udi-0000090000-73f37837256ae00f026e	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Perfluorooctanesulfonyl fluoride 40V, Positive-QTOF	splash10-001i-0403950000-7c509936e4cf01d4a3ed	2021-10-12	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

9019

KEGG Compound ID

C18143

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Perfluorooctanesulfonyl fluoride

METLIN ID

Not Available

PubChem Compound

9388

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Showing metabocard for Perfluorooctanesulfonyl fluoride (HMDB0246129)

MOL for HMDB0246129 (Perfluorooctanesulfonyl fluoride)

3D MOL for HMDB0246129 (Perfluorooctanesulfonyl fluoride)

3D SDF for HMDB0246129 (Perfluorooctanesulfonyl fluoride)

3D-SDF for HMDB0246129 (Perfluorooctanesulfonyl fluoride)

PDB for HMDB0246129 (Perfluorooctanesulfonyl fluoride)

3D PDB for HMDB0246129 (Perfluorooctanesulfonyl fluoride)

SMILES for HMDB0246129 (Perfluorooctanesulfonyl fluoride)

INCHI for HMDB0246129 (Perfluorooctanesulfonyl fluoride)

Structure for HMDB0246129 (Perfluorooctanesulfonyl fluoride)

3D Structure for HMDB0246129 (Perfluorooctanesulfonyl fluoride)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

MS/MS Spectra