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Showing metabocard for Benzenesulfonyl fluoride (HMDB0248987)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 03:27:06 UTC
Update Date2021-09-26 22:59:34 UTC
HMDB IDHMDB0248987
Secondary Accession NumbersNone
Metabolite Identification
Common NameBenzenesulfonyl fluoride
DescriptionBenzenesulfonyl fluoride belongs to the class of organic compounds known as benzenesulfonyl compounds. These are aromatic compounds containing a benzenesulfonyl group, which consists of a monocyclic benzene moiety that carries a sulfonyl group. Based on a literature review a significant number of articles have been published on Benzenesulfonyl fluoride. This compound has been identified in human blood as reported by (PMID: 31557052 ). Benzenesulfonyl fluoride is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Benzenesulfonyl 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
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0248987 (Benzenesulfonyl fluoride)

  Mrv1652309112105272D          

 10 10  0  0  0  0            999 V2000
    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 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    2.0625    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105    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
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
M  END
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3D MOL for HMDB0248987 (Benzenesulfonyl fluoride)

HMDB0248987
     RDKit          3D
Benzenesulfonyl fluoride
 15 15  0  0  0  0  0  0  0  0999 V2000
    2.8282    1.4480    0.3817 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3608    0.0954   -0.1360 S   0  0  0  0  0  6  0  0  0  0  0  0
    2.8770   -0.0722   -1.5234 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0397   -1.0486    0.8847 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.6128    0.0167   -0.0574 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1201   -0.7958   -0.8957 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4976   -0.8542   -0.8297 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1761   -0.0819    0.0983 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4665    0.7453    0.9554 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0914    0.7759    0.8585 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4169   -1.4100   -1.6335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0813   -1.4907   -1.4856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2512   -0.1158    0.1630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9669    1.3722    1.7039 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5156    1.4156    1.5158 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
  2  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10  5  1  0
  6 11  1  0
  7 12  1  0
  8 13  1  0
  9 14  1  0
 10 15  1  0
M  END
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3D SDF for HMDB0248987 (Benzenesulfonyl fluoride)

  Mrv1652309112105272D          

 10 10  0  0  0  0            999 V2000
    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 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    2.0625    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105    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
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0248987

> <DATABASE_NAME>
hmdb

> <SMILES>
FS(=O)(=O)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C6H5FO2S/c7-10(8,9)6-4-2-1-3-5-6/h1-5H

> <INCHI_KEY>
IDIPWEYIBKUDNY-UHFFFAOYSA-N

> <FORMULA>
C6H5FO2S

> <MOLECULAR_WEIGHT>
160.16

> <EXACT_MASS>
159.999428738

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
15

> <JCHEM_AVERAGE_POLARIZABILITY>
13.62283622898135

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
benzenesulfonyl fluoride

> <ALOGPS_LOGP>
2.26

> <JCHEM_LOGP>
1.6319595966666667

> <ALOGPS_LOGS>
-2.27

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
34.14

> <JCHEM_REFRACTIVITY>
35.617200000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.65e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
benzenesulfonyl fluoride

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for HMDB0248987 (Benzenesulfonyl fluoride)

HMDB0248987
     RDKit          3D
Benzenesulfonyl fluoride
 15 15  0  0  0  0  0  0  0  0999 V2000
    2.8282    1.4480    0.3817 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3608    0.0954   -0.1360 S   0  0  0  0  0  6  0  0  0  0  0  0
    2.8770   -0.0722   -1.5234 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0397   -1.0486    0.8847 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.6128    0.0167   -0.0574 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1201   -0.7958   -0.8957 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4976   -0.8542   -0.8297 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1761   -0.0819    0.0983 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4665    0.7453    0.9554 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0914    0.7759    0.8585 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4169   -1.4100   -1.6335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0813   -1.4907   -1.4856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2512   -0.1158    0.1630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9669    1.3722    1.7039 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5156    1.4156    1.5158 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
  2  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10  5  1  0
  6 11  1  0
  7 12  1  0
  8 13  1  0
  9 14  1  0
 10 15  1  0
M  END
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PDB for HMDB0248987 (Benzenesulfonyl fluoride)

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  -0.770   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.000   0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM    7  S   UNK     0       1.334   3.850   0.000  0.00  0.00           S+0
HETATM    8  O   UNK     0       1.334   5.390   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0       2.874   3.850   0.000  0.00  0.00           O+0
HETATM   10  F   UNK     0      -0.206   3.850   0.000  0.00  0.00           F+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5    7                                                  
CONECT    5    4    6                                                       
CONECT    6    5    1                                                       
CONECT    7    4    8    9   10                                             
CONECT    8    7                                                            
CONECT    9    7                                                            
CONECT   10    7                                                            
MASTER        0    0    0    0    0    0    0    0   10    0   20    0
END
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3D PDB for HMDB0248987 (Benzenesulfonyl fluoride)

COMPND    HMDB0248987
HETATM    1  O1  UNL     1       2.828   1.448   0.382  1.00  0.00           O  
HETATM    2  S1  UNL     1       2.361   0.095  -0.136  1.00  0.00           S  
HETATM    3  O2  UNL     1       2.877  -0.072  -1.523  1.00  0.00           O  
HETATM    4  F1  UNL     1       3.040  -1.049   0.885  1.00  0.00           F  
HETATM    5  C1  UNL     1       0.613   0.017  -0.057  1.00  0.00           C  
HETATM    6  C2  UNL     1      -0.120  -0.796  -0.896  1.00  0.00           C  
HETATM    7  C3  UNL     1      -1.498  -0.854  -0.830  1.00  0.00           C  
HETATM    8  C4  UNL     1      -2.176  -0.082   0.098  1.00  0.00           C  
HETATM    9  C5  UNL     1      -1.466   0.745   0.955  1.00  0.00           C  
HETATM   10  C6  UNL     1      -0.091   0.776   0.859  1.00  0.00           C  
HETATM   11  H1  UNL     1       0.417  -1.410  -1.634  1.00  0.00           H  
HETATM   12  H2  UNL     1      -2.081  -1.491  -1.486  1.00  0.00           H  
HETATM   13  H3  UNL     1      -3.251  -0.116   0.163  1.00  0.00           H  
HETATM   14  H4  UNL     1      -1.967   1.372   1.704  1.00  0.00           H  
HETATM   15  H5  UNL     1       0.516   1.416   1.516  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    3    4    5
CONECT    5    6    6   10
CONECT    6    7   11
CONECT    7    8    8   12
CONECT    8    9   13
CONECT    9   10   10   14
CONECT   10   15
END
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SMILES for HMDB0248987 (Benzenesulfonyl fluoride)

FS(=O)(=O)C1=CC=CC=C1
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INCHI for HMDB0248987 (Benzenesulfonyl fluoride)

InChI=1S/C6H5FO2S/c7-10(8,9)6-4-2-1-3-5-6/h1-5H
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View in JSmolView Stereo Labels
Synonyms
ValueSource
Benzenesulphonyl fluorideGenerator
Benezenesulfonyl fluorideHMDB
PhenylsulfonylfluorideHMDB
Chemical FormulaC6H5FO2S
Average Molecular Weight160.16
Monoisotopic Molecular Weight159.999428738
IUPAC Namebenzenesulfonyl fluoride
Traditional Namebenzenesulfonyl fluoride
CAS Registry NumberNot Available
SMILES
FS(=O)(=O)C1=CC=CC=C1
InChI Identifier
InChI=1S/C6H5FO2S/c7-10(8,9)6-4-2-1-3-5-6/h1-5H
InChI KeyIDIPWEYIBKUDNY-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as benzenesulfonyl compounds. These are aromatic compounds containing a benzenesulfonyl group, which consists of a monocyclic benzene moiety that carries a sulfonyl group.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassBenzenesulfonyl compounds
Direct ParentBenzenesulfonyl compounds
Alternative Parents
Substituents
  • Benzenesulfonyl group
  • Sulfonyl
  • Sulfonyl halide
  • Sulfonyl fluoride
  • Organosulfonic acid or derivatives
  • Organic sulfonic acid or derivatives
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organosulfur compound
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic 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
PropertyValueSource
logP2.26ALOGPS
logP1.63ChemAxon
logS-2.3ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area34.14 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity35.62 m³·mol⁻¹ChemAxon
Polarizability13.62 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
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 ID61097
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound67779
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 ]