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Showing metabocard for 1,1,1-Trifluoro-N-((trifluoromethyl)sulfonyl)methanesulfonamide (HMDB0247493)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 00:29:52 UTC
Update Date2021-09-26 22:57:13 UTC
HMDB IDHMDB0247493
Secondary Accession NumbersNone
Metabolite Identification
Common Name1,1,1-Trifluoro-N-((trifluoromethyl)sulfonyl)methanesulfonamide
Description1,1,1-Trifluoro-N-((trifluoromethyl)sulfonyl)methanesulfonamide, also known as bis(trifluoromethanesulfonyl)imide, belongs to the class of organic compounds known as organosulfonic acids and derivatives. Organosulfonic acids and derivatives are compounds containing a sulfonic acid or derivative, with the general structure RS(=O)2X (R=alkyl, aryl; X=any heteroatom). Based on a literature review very few articles have been published on 1,1,1-Trifluoro-N-((trifluoromethyl)sulfonyl)methanesulfonamide. This compound has been identified in human blood as reported by (PMID: 31557052 ). 1,1,1-trifluoro-n-((trifluoromethyl)sulfonyl)methanesulfonamide is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 1,1,1-Trifluoro-N-((trifluoromethyl)sulfonyl)methanesulfonamide 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
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0247493 (1,1,1-Trifluoro-N-((trifluoromethyl)sulfonyl)methanesulfonamide)

  Mrv1652309112102302D          

 15 14  0  0  0  0            999 V2000
   -0.6039   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3184   -2.8875    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1914   -3.1895    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0164   -1.7605    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105   -2.0625    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230   -2.7770    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3020   -1.3480    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -0.8250    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   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
    1.6500   -0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  2  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  2  0  0  0  0
  9 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
M  END
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3D MOL for HMDB0247493 (1,1,1-Trifluoro-N-((trifluoromethyl)sulfonyl)methanesulfonamide)

HMDB0247493
     RDKit          3D
1,1,1-Trifluoro-N-((trifluoromethyl)sulfonyl)methanesulfonamide
 16 15  0  0  0  0  0  0  0  0999 V2000
    2.1169    0.4491   -2.1172 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2666    0.4826   -0.8555 S   0  0  0  0  0  6  0  0  0  0  0  0
    0.6035    1.8561   -0.8844 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0446   -0.6789   -0.9879 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4812   -0.1021   -0.4771 S   0  0  0  0  0  6  0  0  0  0  0  0
   -2.5692   -0.4771   -1.4607 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4684    1.4215   -0.4683 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9828   -0.7200    1.0885 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1437   -0.4088    2.1252 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1836   -2.1060    1.0533 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2220   -0.1881    1.3905 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.2686    0.3866    0.5769 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2311    1.4124    0.5100 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.9749   -0.7800    0.6767 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.5639    0.6283    1.7129 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0192   -1.1755   -1.8828 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  2  0
  5  8  1  0
  8  9  1  0
  8 10  1  0
  8 11  1  0
  2 12  1  0
 12 13  1  0
 12 14  1  0
 12 15  1  0
  4 16  1  0
M  END
Download

3D SDF for HMDB0247493 (1,1,1-Trifluoro-N-((trifluoromethyl)sulfonyl)methanesulfonamide)

  Mrv1652309112102302D          

 15 14  0  0  0  0            999 V2000
   -0.6039   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3184   -2.8875    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1914   -3.1895    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0164   -1.7605    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105   -2.0625    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230   -2.7770    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3020   -1.3480    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -0.8250    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   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
    1.6500   -0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  2  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  2  0  0  0  0
  9 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0247493

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C2HF6NO4S2/c3-1(4,5)14(10,11)9-15(12,13)2(6,7)8/h9H

> <INCHI_KEY>
ZXMGHDIOOHOAAE-UHFFFAOYSA-N

> <FORMULA>
C2HF6NO4S2

> <MOLECULAR_WEIGHT>
281.14

> <EXACT_MASS>
280.925118842

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
16

> <JCHEM_AVERAGE_POLARIZABILITY>
14.87267658573191

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,1,1-trifluoro-N-trifluoromethanesulfonylmethanesulfonamide

> <ALOGPS_LOGP>
2.88

> <JCHEM_LOGP>
2.1652188516666664

> <ALOGPS_LOGS>
-3.19

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
-0.543945152234885

> <JCHEM_POLAR_SURFACE_AREA>
80.31

> <JCHEM_REFRACTIVITY>
32.134600000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.82e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,1,1-trifluoro-N-trifluoromethanesulfonylmethanesulfonamide

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for HMDB0247493 (1,1,1-Trifluoro-N-((trifluoromethyl)sulfonyl)methanesulfonamide)

HMDB0247493
     RDKit          3D
1,1,1-Trifluoro-N-((trifluoromethyl)sulfonyl)methanesulfonamide
 16 15  0  0  0  0  0  0  0  0999 V2000
    2.1169    0.4491   -2.1172 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2666    0.4826   -0.8555 S   0  0  0  0  0  6  0  0  0  0  0  0
    0.6035    1.8561   -0.8844 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0446   -0.6789   -0.9879 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4812   -0.1021   -0.4771 S   0  0  0  0  0  6  0  0  0  0  0  0
   -2.5692   -0.4771   -1.4607 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4684    1.4215   -0.4683 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9828   -0.7200    1.0885 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1437   -0.4088    2.1252 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1836   -2.1060    1.0533 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2220   -0.1881    1.3905 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.2686    0.3866    0.5769 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2311    1.4124    0.5100 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.9749   -0.7800    0.6767 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.5639    0.6283    1.7129 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0192   -1.1755   -1.8828 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  2  0
  5  8  1  0
  8  9  1  0
  8 10  1  0
  8 11  1  0
  2 12  1  0
 12 13  1  0
 12 14  1  0
 12 15  1  0
  4 16  1  0
M  END
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PDB for HMDB0247493 (1,1,1-Trifluoro-N-((trifluoromethyl)sulfonyl)methanesulfonamide)

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0      -1.127  -4.620   0.000  0.00  0.00           C+0
HETATM    2  F   UNK     0      -2.461  -5.390   0.000  0.00  0.00           F+0
HETATM    3  F   UNK     0      -0.357  -5.954   0.000  0.00  0.00           F+0
HETATM    4  F   UNK     0      -1.897  -3.286   0.000  0.00  0.00           F+0
HETATM    5  S   UNK     0       0.206  -3.850   0.000  0.00  0.00           S+0
HETATM    6  O   UNK     0       0.976  -5.184   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0      -0.564  -2.516   0.000  0.00  0.00           O+0
HETATM    8  N   UNK     0       1.540  -3.080   0.000  0.00  0.00           N+0
HETATM    9  S   UNK     0       1.540  -1.540   0.000  0.00  0.00           S+0
HETATM   10  O   UNK     0       3.080  -1.540   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0       0.000  -1.540   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       1.540   0.000   0.000  0.00  0.00           C+0
HETATM   13  F   UNK     0       1.540   1.540   0.000  0.00  0.00           F+0
HETATM   14  F   UNK     0       3.080  -0.000   0.000  0.00  0.00           F+0
HETATM   15  F   UNK     0       0.000   0.000   0.000  0.00  0.00           F+0
CONECT    1    2    3    4    5                                             
CONECT    2    1                                                            
CONECT    3    1                                                            
CONECT    4    1                                                            
CONECT    5    1    6    7    8                                             
CONECT    6    5                                                            
CONECT    7    5                                                            
CONECT    8    5    9                                                       
CONECT    9    8   10   11   12                                             
CONECT   10    9                                                            
CONECT   11    9                                                            
CONECT   12    9   13   14   15                                             
CONECT   13   12                                                            
CONECT   14   12                                                            
CONECT   15   12                                                            
MASTER        0    0    0    0    0    0    0    0   15    0   28    0
END
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3D PDB for HMDB0247493 (1,1,1-Trifluoro-N-((trifluoromethyl)sulfonyl)methanesulfonamide)

COMPND    HMDB0247493
HETATM    1  O1  UNL     1       2.117   0.449  -2.117  1.00  0.00           O  
HETATM    2  S1  UNL     1       1.267   0.483  -0.855  1.00  0.00           S  
HETATM    3  O2  UNL     1       0.603   1.856  -0.884  1.00  0.00           O  
HETATM    4  N1  UNL     1       0.045  -0.679  -0.988  1.00  0.00           N  
HETATM    5  S2  UNL     1      -1.481  -0.102  -0.477  1.00  0.00           S  
HETATM    6  O3  UNL     1      -2.569  -0.477  -1.461  1.00  0.00           O  
HETATM    7  O4  UNL     1      -1.468   1.422  -0.468  1.00  0.00           O  
HETATM    8  C1  UNL     1      -1.983  -0.720   1.088  1.00  0.00           C  
HETATM    9  F1  UNL     1      -1.144  -0.409   2.125  1.00  0.00           F  
HETATM   10  F2  UNL     1      -2.184  -2.106   1.053  1.00  0.00           F  
HETATM   11  F3  UNL     1      -3.222  -0.188   1.391  1.00  0.00           F  
HETATM   12  C2  UNL     1       2.269   0.387   0.577  1.00  0.00           C  
HETATM   13  F4  UNL     1       3.231   1.412   0.510  1.00  0.00           F  
HETATM   14  F5  UNL     1       2.975  -0.780   0.677  1.00  0.00           F  
HETATM   15  F6  UNL     1       1.564   0.628   1.713  1.00  0.00           F  
HETATM   16  H1  UNL     1      -0.019  -1.175  -1.883  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    3    4   12
CONECT    4    5   16
CONECT    5    6    6    7    7
CONECT    5    8
CONECT    8    9   10   11
CONECT   12   13   14   15
END
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SMILES for HMDB0247493 (1,1,1-Trifluoro-N-((trifluoromethyl)sulfonyl)methanesulfonamide)

FC(F)(F)S(=O)(=O)NS(=O)(=O)C(F)(F)F
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INCHI for HMDB0247493 (1,1,1-Trifluoro-N-((trifluoromethyl)sulfonyl)methanesulfonamide)

InChI=1S/C2HF6NO4S2/c3-1(4,5)14(10,11)9-15(12,13)2(6,7)8/h9H
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View in JSmolView Stereo Labels
Synonyms
ValueSource
1,1,1-Trifluoro-N-((trifluoromethyl)sulphonyl)methanesulphonamideGenerator
Bis(trifluoromethanesulfonyl)imideHMDB
Chemical FormulaC2HF6NO4S2
Average Molecular Weight281.14
Monoisotopic Molecular Weight280.925118842
IUPAC Name1,1,1-trifluoro-N-trifluoromethanesulfonylmethanesulfonamide
Traditional Name1,1,1-trifluoro-N-trifluoromethanesulfonylmethanesulfonamide
CAS Registry NumberNot Available
SMILES
FC(F)(F)S(=O)(=O)NS(=O)(=O)C(F)(F)F
InChI Identifier
InChI=1S/C2HF6NO4S2/c3-1(4,5)14(10,11)9-15(12,13)2(6,7)8/h9H
InChI KeyZXMGHDIOOHOAAE-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as organosulfonic acids and derivatives. Organosulfonic acids and derivatives are compounds containing a sulfonic acid or derivative, with the general structure RS(=O)2X (R=alkyl, aryl; X=any heteroatom).
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassOrganic sulfonic acids and derivatives
Sub ClassOrganosulfonic acids and derivatives
Direct ParentOrganosulfonic acids and derivatives
Alternative Parents
Substituents
  • Aminosulfonyl compound
  • Sulfonyl
  • Organosulfonic acid or derivatives
  • Trihalomethane
  • Organic nitrogen compound
  • Organic oxygen compound
  • Organic oxide
  • Halomethane
  • Hydrocarbon derivative
  • Organosulfur compound
  • Organofluoride
  • Organohalogen compound
  • Alkyl halide
  • Alkyl fluoride
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationSource
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
Predicted Chromatographic Properties
Spectra
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Blood
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedNormal details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID138894
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound157857
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. 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 ]