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Showing metabocard for p-Toluenesulfonyl fluoride (HMDB0256057)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 16:18:53 UTC
Update Date2022-11-23 22:29:18 UTC
HMDB IDHMDB0256057
Secondary Accession NumbersNone
Metabolite Identification
Common Namep-Toluenesulfonyl fluoride
Description4-methylbenzene-1-sulfonyl fluoride belongs to the class of organic compounds known as tosyl compounds. These are organosulfur compounds containing a tosyl group, with the general formula CH3C6H4S(O2)R (R = any atom). Based on a literature review very few articles have been published on 4-methylbenzene-1-sulfonyl fluoride. This compound has been identified in human blood as reported by (PMID: 31557052 ). P-toluenesulfonyl fluoride is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically p-Toluenesulfonyl 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 HMDB0256057 (p-Toluenesulfonyl fluoride)


  Mrv1652309112118192D          

 11 11  0  0  0  0            999 V2000
    0.7145    2.0625    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   -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 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
   -0.1105   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395   -1.2375    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  2  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  2  0  0  0  0
  8 11  1  0  0  0  0
M  END
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3D MOL for HMDB0256057 (p-Toluenesulfonyl fluoride)

HMDB0256057
     RDKit          3D
p-TOLUENESULFONYL FLUORIDE
 18 18  0  0  0  0  0  0  0  0999 V2000
   -2.9236    0.2829    0.3365 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4541    0.1130    0.1420 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9311   -0.8565   -0.6889 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4406   -0.9573   -0.8221 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2846   -0.1006   -0.1343 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0201   -0.2670   -0.3354 S   0  0  0  0  0  6  0  0  0  0  0  0
    3.2951   -0.8175   -1.7267 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7103    1.0700   -0.2258 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5714   -1.3403    0.8288 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.7636    0.8721    0.6992 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6028    0.9607    0.8220 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3397   -0.4686    1.0470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1430    1.3039    0.7054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4608    0.1904   -0.6507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5630   -1.5216   -1.2236 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9017   -1.6993   -1.4601 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4481    1.5256    1.2223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0178    1.7099    1.4644 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  6  8  2  0
  6  9  1  0
  5 10  1  0
 10 11  2  0
 11  2  1  0
  1 12  1  0
  1 13  1  0
  1 14  1  0
  3 15  1  0
  4 16  1  0
 10 17  1  0
 11 18  1  0
M  END
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3D SDF for HMDB0256057 (p-Toluenesulfonyl fluoride)


  Mrv1652309112118192D          

 11 11  0  0  0  0            999 V2000
    0.7145    2.0625    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   -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 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
   -0.1105   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395   -1.2375    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  2  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  2  0  0  0  0
  8 11  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0256057

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1=CC=C(C=C1)S(F)(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C7H7FO2S/c1-6-2-4-7(5-3-6)11(8,9)10/h2-5H,1H3

> <INCHI_KEY>
IZZYABADQVQHLC-UHFFFAOYSA-N

> <FORMULA>
C7H7FO2S

> <MOLECULAR_WEIGHT>
174.19

> <EXACT_MASS>
174.015078802

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
18

> <JCHEM_AVERAGE_POLARIZABILITY>
15.827494993852124

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-methylbenzene-1-sulfonyl fluoride

> <ALOGPS_LOGP>
2.06

> <JCHEM_LOGP>
2.1453809859999997

> <ALOGPS_LOGS>
-2.35

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
34.14

> <JCHEM_REFRACTIVITY>
40.6584

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.80e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
P-fluorosulfonyltoluene

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0256057 (p-Toluenesulfonyl fluoride)

HMDB0256057
     RDKit          3D
p-TOLUENESULFONYL FLUORIDE
 18 18  0  0  0  0  0  0  0  0999 V2000
   -2.9236    0.2829    0.3365 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4541    0.1130    0.1420 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9311   -0.8565   -0.6889 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4406   -0.9573   -0.8221 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2846   -0.1006   -0.1343 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0201   -0.2670   -0.3354 S   0  0  0  0  0  6  0  0  0  0  0  0
    3.2951   -0.8175   -1.7267 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7103    1.0700   -0.2258 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5714   -1.3403    0.8288 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.7636    0.8721    0.6992 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6028    0.9607    0.8220 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3397   -0.4686    1.0470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1430    1.3039    0.7054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4608    0.1904   -0.6507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5630   -1.5216   -1.2236 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9017   -1.6993   -1.4601 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4481    1.5256    1.2223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0178    1.7099    1.4644 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  6  8  2  0
  6  9  1  0
  5 10  1  0
 10 11  2  0
 11  2  1  0
  1 12  1  0
  1 13  1  0
  1 14  1  0
  3 15  1  0
  4 16  1  0
 10 17  1  0
 11 18  1  0
M  END
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PDB for HMDB0256057 (p-Toluenesulfonyl 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   3.850   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    8  S   UNK     0       1.334  -2.310   0.000  0.00  0.00           S+0
HETATM    9  O   UNK     0       1.334  -3.850   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0      -0.206  -2.310   0.000  0.00  0.00           O+0
HETATM   11  F   UNK     0       2.874  -2.310   0.000  0.00  0.00           F+0
CONECT    1    2                                                            
CONECT    2    1    3    7                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6    8                                                  
CONECT    6    5    7                                                       
CONECT    7    6    2                                                       
CONECT    8    5    9   10   11                                             
CONECT    9    8                                                            
CONECT   10    8                                                            
CONECT   11    8                                                            
MASTER        0    0    0    0    0    0    0    0   11    0   22    0
END
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3D PDB for HMDB0256057 (p-Toluenesulfonyl fluoride)

COMPND    HMDB0256057
HETATM    1  C1  UNL     1      -2.924   0.283   0.336  1.00  0.00           C  
HETATM    2  C2  UNL     1      -1.454   0.113   0.142  1.00  0.00           C  
HETATM    3  C3  UNL     1      -0.931  -0.856  -0.689  1.00  0.00           C  
HETATM    4  C4  UNL     1       0.441  -0.957  -0.822  1.00  0.00           C  
HETATM    5  C5  UNL     1       1.285  -0.101  -0.134  1.00  0.00           C  
HETATM    6  S1  UNL     1       3.020  -0.267  -0.335  1.00  0.00           S  
HETATM    7  O1  UNL     1       3.295  -0.818  -1.727  1.00  0.00           O  
HETATM    8  O2  UNL     1       3.710   1.070  -0.226  1.00  0.00           O  
HETATM    9  F1  UNL     1       3.571  -1.340   0.829  1.00  0.00           F  
HETATM   10  C6  UNL     1       0.764   0.872   0.699  1.00  0.00           C  
HETATM   11  C7  UNL     1      -0.603   0.961   0.822  1.00  0.00           C  
HETATM   12  H1  UNL     1      -3.340  -0.469   1.047  1.00  0.00           H  
HETATM   13  H2  UNL     1      -3.143   1.304   0.705  1.00  0.00           H  
HETATM   14  H3  UNL     1      -3.461   0.190  -0.651  1.00  0.00           H  
HETATM   15  H4  UNL     1      -1.563  -1.522  -1.224  1.00  0.00           H  
HETATM   16  H5  UNL     1       0.902  -1.699  -1.460  1.00  0.00           H  
HETATM   17  H6  UNL     1       1.448   1.526   1.222  1.00  0.00           H  
HETATM   18  H7  UNL     1      -1.018   1.710   1.464  1.00  0.00           H  
CONECT    1    2   12   13   14
CONECT    2    3    3   11
CONECT    3    4   15
CONECT    4    5    5   16
CONECT    5    6   10
CONECT    6    7    7    8    8
CONECT    6    9
CONECT   10   11   11   17
CONECT   11   18
END
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SMILES for HMDB0256057 (p-Toluenesulfonyl fluoride)

CC1=CC=C(C=C1)S(F)(=O)=O
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INCHI for HMDB0256057 (p-Toluenesulfonyl fluoride)

InChI=1S/C7H7FO2S/c1-6-2-4-7(5-3-6)11(8,9)10/h2-5H,1H3
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View in JSmolView Stereo Labels
Synonyms
ValueSource
4-Methylbenzene-1-sulphonyl fluorideGenerator
p-TOLUENEsulphonyl fluorideGenerator
4-PMSFMeSH
4-Toluenesulfonyl fluorideMeSH
TSFMeSH
alpha-Tolylsulfonyl fluorideMeSH
Para-toluenesulfonyl fluorideMeSH
Phenylmethane sulfonyl fluorideMeSH
Tosyl fluorideMeSH
Chemical FormulaC7H7FO2S
Average Molecular Weight174.19
Monoisotopic Molecular Weight174.015078802
IUPAC Name4-methylbenzene-1-sulfonyl fluoride
Traditional NameP-fluorosulfonyltoluene
CAS Registry NumberNot Available
SMILES
CC1=CC=C(C=C1)S(F)(=O)=O
InChI Identifier
InChI=1S/C7H7FO2S/c1-6-2-4-7(5-3-6)11(8,9)10/h2-5H,1H3
InChI KeyIZZYABADQVQHLC-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as tosyl compounds. These are organosulfur compounds containing a tosyl group, with the general formula CH3C6H4S(O2)R (R = any atom).
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassToluenes
Direct ParentTosyl compounds
Alternative Parents
Substituents
  • Tosyl compound
  • 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 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
logP2.06ALOGPS
logP2.15ChemAxon
logS-2.4ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area34.14 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity40.66 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]+135.46330932474
DeepCCS[M-H]-131.63530932474
DeepCCS[M-2H]-169.20830932474
DeepCCS[M+Na]+144.74730932474
AllCCS[M+H]+135.532859911
AllCCS[M+H-H2O]+131.032859911
AllCCS[M+NH4]+139.632859911
AllCCS[M+Na]+140.832859911
AllCCS[M-H]-129.332859911
AllCCS[M+Na-2H]-130.632859911
AllCCS[M+HCOO]-132.132859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
p-TOLUENESULFONYL FLUORIDECC1=CC=C(C=C1)S(F)(=O)=O2167.0Standard polar33892256
p-TOLUENESULFONYL FLUORIDECC1=CC=C(C=C1)S(F)(=O)=O1274.3Standard non polar33892256
p-TOLUENESULFONYL FLUORIDECC1=CC=C(C=C1)S(F)(=O)=O1241.4Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - p-Toluenesulfonyl fluoride GC-MS (Non-derivatized) - 70eV, Positivesplash10-0006-9300000000-c785d8a8d46e4b2fa6e42021-09-24Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - p-Toluenesulfonyl fluoride 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 ID9571
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 ]