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Showing metabocard for Pentafluorobenzenesulfonyl chloride (HMDB0256259)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 16:36:20 UTC
Update Date2021-09-26 23:11:47 UTC
HMDB IDHMDB0256259
Secondary Accession NumbersNone
Metabolite Identification
Common NamePentafluorobenzenesulfonyl chloride
Descriptionpentafluorobenzene-1-sulfonyl chloride belongs to the class of organic compounds known as benzenesulfonyl chlorides. These are aromatic compounds containing a benzenesulfonyl group, where the sulfonyl moiety is singly boned to a chloride atom. Based on a literature review very few articles have been published on pentafluorobenzene-1-sulfonyl chloride. This compound has been identified in human blood as reported by (PMID: 31557052 ). Pentafluorobenzenesulfonyl chloride is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Pentafluorobenzenesulfonyl chloride 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 HMDB0256259 (Pentafluorobenzenesulfonyl chloride)


  Mrv1652309112118362D          

 15 15  0  0  0  0            999 V2000
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    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
   -0.7145    1.2375    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105   -1.2375    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  6  7  1  0  0  0  0
  5  8  1  0  0  0  0
  4  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
  3 13  1  0  0  0  0
  2 14  1  0  0  0  0
  1 15  1  0  0  0  0
M  END
Download

3D MOL for HMDB0256259 (Pentafluorobenzenesulfonyl chloride)

HMDB0256259
     RDKit          3D
Pentafluorobenzenesulfonyl chloride
 15 15  0  0  0  0  0  0  0  0999 V2000
   -2.6715   -1.7206    0.4729 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3340   -0.3552   -0.1082 S   0  0  0  0  0  6  0  0  0  0  0  0
   -3.0459    0.6982    0.7128 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0182   -0.1981   -2.0451 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.6052   -0.1358   -0.0118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1343    1.1407    0.1772 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9577    2.2044    0.2875 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2228    1.3791    0.2616 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6898    2.6349    0.4477 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.1216    0.3651    0.1609 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4625    0.5119    0.2324 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.6481   -0.9328   -0.0311 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5174   -1.9871   -0.1384 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.2926   -1.1690   -0.1152 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1883   -2.4356   -0.3032 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  2  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  8 10  2  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 12 14  2  0
 14 15  1  0
 14  5  1  0
M  END
Download

3D SDF for HMDB0256259 (Pentafluorobenzenesulfonyl chloride)


  Mrv1652309112118362D          

 15 15  0  0  0  0            999 V2000
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    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
   -0.7145    1.2375    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105   -1.2375    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  6  7  1  0  0  0  0
  5  8  1  0  0  0  0
  4  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
  3 13  1  0  0  0  0
  2 14  1  0  0  0  0
  1 15  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0256259

> <DATABASE_NAME>
hmdb

> <SMILES>
FC1=C(F)C(F)=C(C(F)=C1F)S(Cl)(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C6ClF5O2S/c7-15(13,14)6-4(11)2(9)1(8)3(10)5(6)12

> <INCHI_KEY>
UOJCTEGNHXRPKO-UHFFFAOYSA-N

> <FORMULA>
C6ClF5O2S

> <MOLECULAR_WEIGHT>
266.57

> <EXACT_MASS>
265.9227689

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
15

> <JCHEM_AVERAGE_POLARIZABILITY>
15.832809522628324

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
pentafluorobenzene-1-sulfonyl chloride

> <ALOGPS_LOGP>
2.05

> <JCHEM_LOGP>
2.633058526

> <ALOGPS_LOGS>
-3.06

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
34.14

> <JCHEM_REFRACTIVITY>
41.3342

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.33e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
pentafluorobenzenesulfonyl chloride

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0256259 (Pentafluorobenzenesulfonyl chloride)

HMDB0256259
     RDKit          3D
Pentafluorobenzenesulfonyl chloride
 15 15  0  0  0  0  0  0  0  0999 V2000
   -2.6715   -1.7206    0.4729 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3340   -0.3552   -0.1082 S   0  0  0  0  0  6  0  0  0  0  0  0
   -3.0459    0.6982    0.7128 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0182   -0.1981   -2.0451 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.6052   -0.1358   -0.0118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1343    1.1407    0.1772 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9577    2.2044    0.2875 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2228    1.3791    0.2616 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6898    2.6349    0.4477 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.1216    0.3651    0.1609 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4625    0.5119    0.2324 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.6481   -0.9328   -0.0311 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5174   -1.9871   -0.1384 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.2926   -1.1690   -0.1152 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1883   -2.4356   -0.3032 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  2  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  8 10  2  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 12 14  2  0
 14 15  1  0
 14  5  1  0
M  END
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PDB for HMDB0256259 (Pentafluorobenzenesulfonyl chloride)

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       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    7  F   UNK     0      -1.334   2.310   0.000  0.00  0.00           F+0
HETATM    8  F   UNK     0      -1.334  -0.770   0.000  0.00  0.00           F+0
HETATM    9  S   UNK     0       1.334  -2.310   0.000  0.00  0.00           S+0
HETATM   10  O   UNK     0       1.334  -3.850   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0       2.874  -2.310   0.000  0.00  0.00           O+0
HETATM   12 Cl   UNK     0      -0.206  -2.310   0.000  0.00  0.00          Cl+0
HETATM   13  F   UNK     0       4.001  -0.770   0.000  0.00  0.00           F+0
HETATM   14  F   UNK     0       4.001   2.310   0.000  0.00  0.00           F+0
HETATM   15  F   UNK     0       1.334   3.850   0.000  0.00  0.00           F+0
CONECT    1    2    6   15                                                  
CONECT    2    1    3   14                                                  
CONECT    3    2    4   13                                                  
CONECT    4    3    5    9                                                  
CONECT    5    4    6    8                                                  
CONECT    6    5    1    7                                                  
CONECT    7    6                                                            
CONECT    8    5                                                            
CONECT    9    4   10   11   12                                             
CONECT   10    9                                                            
CONECT   11    9                                                            
CONECT   12    9                                                            
CONECT   13    3                                                            
CONECT   14    2                                                            
CONECT   15    1                                                            
MASTER        0    0    0    0    0    0    0    0   15    0   30    0
END
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3D PDB for HMDB0256259 (Pentafluorobenzenesulfonyl chloride)

COMPND    HMDB0256259
HETATM    1  O1  UNL     1      -2.671  -1.721   0.473  1.00  0.00           O  
HETATM    2  S1  UNL     1      -2.334  -0.355  -0.108  1.00  0.00           S  
HETATM    3  O2  UNL     1      -3.046   0.698   0.713  1.00  0.00           O  
HETATM    4 CL1  UNL     1      -3.018  -0.198  -2.045  1.00  0.00          CL  
HETATM    5  C1  UNL     1      -0.605  -0.136  -0.012  1.00  0.00           C  
HETATM    6  C2  UNL     1      -0.134   1.141   0.177  1.00  0.00           C  
HETATM    7  F1  UNL     1      -0.958   2.204   0.287  1.00  0.00           F  
HETATM    8  C3  UNL     1       1.223   1.379   0.262  1.00  0.00           C  
HETATM    9  F2  UNL     1       1.690   2.635   0.448  1.00  0.00           F  
HETATM   10  C4  UNL     1       2.122   0.365   0.161  1.00  0.00           C  
HETATM   11  F3  UNL     1       3.463   0.512   0.232  1.00  0.00           F  
HETATM   12  C5  UNL     1       1.648  -0.933  -0.031  1.00  0.00           C  
HETATM   13  F4  UNL     1       2.517  -1.987  -0.138  1.00  0.00           F  
HETATM   14  C6  UNL     1       0.293  -1.169  -0.115  1.00  0.00           C  
HETATM   15  F5  UNL     1      -0.188  -2.436  -0.303  1.00  0.00           F  
CONECT    1    2    2
CONECT    2    3    3    4    5
CONECT    5    6    6   14
CONECT    6    7    8
CONECT    8    9   10   10
CONECT   10   11   12
CONECT   12   13   14   14
CONECT   14   15
END
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SMILES for HMDB0256259 (Pentafluorobenzenesulfonyl chloride)

FC1=C(F)C(F)=C(C(F)=C1F)S(Cl)(=O)=O
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INCHI for HMDB0256259 (Pentafluorobenzenesulfonyl chloride)

InChI=1S/C6ClF5O2S/c7-15(13,14)6-4(11)2(9)1(8)3(10)5(6)12
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View in JSmolView Stereo Labels
Synonyms
ValueSource
Pentafluorobenzene-1-sulphonyl chlorideGenerator
Pentafluorobenzenesulphonyl chlorideGenerator
PFBSCMeSH
Chemical FormulaC6ClF5O2S
Average Molecular Weight266.57
Monoisotopic Molecular Weight265.9227689
IUPAC Namepentafluorobenzene-1-sulfonyl chloride
Traditional Namepentafluorobenzenesulfonyl chloride
CAS Registry NumberNot Available
SMILES
FC1=C(F)C(F)=C(C(F)=C1F)S(Cl)(=O)=O
InChI Identifier
InChI=1S/C6ClF5O2S/c7-15(13,14)6-4(11)2(9)1(8)3(10)5(6)12
InChI KeyUOJCTEGNHXRPKO-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as benzenesulfonyl chlorides. These are aromatic compounds containing a benzenesulfonyl group, where the sulfonyl moiety is singly boned to a chloride atom.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassBenzenesulfonyl compounds
Direct ParentBenzenesulfonyl chlorides
Alternative Parents
Substituents
  • Benzenesulfonyl chloride
  • Fluorobenzene
  • Halobenzene
  • Aryl fluoride
  • Aryl halide
  • Sulfonyl
  • Organic sulfonic acid or derivatives
  • Organosulfonic acid or derivatives
  • Sulfonyl chloride
  • Sulfonyl halide
  • Organofluoride
  • Organohalogen compound
  • Organosulfur compound
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological location
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
PropertyValueSource
logP2.05ALOGPS
logP2.63ChemAxon
logS-3.1ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area34.14 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity41.33 m³·mol⁻¹ChemAxon
Polarizability15.83 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+152.08930932474
DeepCCS[M-H]-149.73130932474
DeepCCS[M-2H]-182.77630932474
DeepCCS[M+Na]+158.18330932474
AllCCS[M+H]+148.532859911
AllCCS[M+H-H2O]+144.832859911
AllCCS[M+NH4]+152.032859911
AllCCS[M+Na]+153.032859911
AllCCS[M-H]-131.132859911
AllCCS[M+Na-2H]-131.132859911
AllCCS[M+HCOO]-131.232859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Pentafluorobenzenesulfonyl chlorideFC1=C(F)C(F)=C(C(F)=C1F)S(Cl)(=O)=O1555.5Standard polar33892256
Pentafluorobenzenesulfonyl chlorideFC1=C(F)C(F)=C(C(F)=C1F)S(Cl)(=O)=O1096.4Standard non polar33892256
Pentafluorobenzenesulfonyl chlorideFC1=C(F)C(F)=C(C(F)=C1F)S(Cl)(=O)=O1137.2Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Pentafluorobenzenesulfonyl chloride GC-MS (Non-derivatized) - 70eV, Positivesplash10-00lr-0090000000-9fdcbe97975990c3377a2021-09-24Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Pentafluorobenzenesulfonyl chloride GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
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 ID63216
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
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 ]