Chemical Component Summary

Namephenylmethanesulfonic acid
Identifiersphenylmethanesulfonic acid
FormulaC7 H8 O3 S
Molecular Weight172.202
TypeNON-POLYMER
Isomeric SMILESc1ccc(cc1)CS(=O)(=O)O
InChIInChI=1S/C7H8O3S/c8-11(9,10)6-7-4-2-1-3-5-7/h1-5H,6H2,(H,8,9,10)
InChIKeyNIXKBAZVOQAHGC-UHFFFAOYSA-N

Chemical Details

Formal Charge0
Atom Count19
Chiral Atom Count0
Bond Count19
Aromatic Bond Count6

Drug Info: DrugBank

DrugBank IDDB03297 
NameBenzylsulfonic acid
Groups experimental
Synonyms
  • Benzylsulfinic acid
  • Benzylsulfonic acid
  • Benzenemethanesulfonic acid
  • Toluene-alpha-sulphonic acid
  • alpha-Toluenesulfonic acid
Categories
  • Alkanes
  • Alkanesulfonates
  • Alkanesulfonic Acids
  • Hydrocarbons, Acyclic
  • Sulfonic Acids
CAS number100-87-8

Drug Targets

NameTarget SequencePharmacological ActionActions
ChymaseMLLLPLPLLLFLLCSRAEAGEIIGGTECKPHSRPYMAYLEIVTSNGPSKF...unknown
Subtilisin BPN'MRGKKVWISLLFALALIFTMAFGSTSSAQAAGKSNGEKKYIVGFKQTMST...unknown
Sigma factor SigB regulation protein RsbQMNEAILSRNHVKVKGSGKASIMFAPGFGCDQSVWNAVAPAFEEDHRVILF...unknown
Superoxide dismutase [Mn], mitochondrialMLSRAVCGTSRQLAPALGYLGSRQKHSLPDLPYDYGALEPHINAQIMQLH...unknown
Serine protease hepsinMAQKEGGRTVPCCSRPKVAALTAGTLLLLTAIGAASWAIVAVLLRSDQEP...unknown
View More
Drug Info/Drug Targets: DrugBank 3.0: a comprehensive resource for 'omics' research on drugs. Knox C, Law V, Jewison T, Liu P, Ly S, Frolkis A, Pon A, Banco K, Mak C, Neveu V, Djoumbou Y, Eisner R, Guo AC, Wishart DS. Nucleic Acids Res. 2011 Jan; 39 (Database issue):D1035-41. | PMID:21059682

Related Resource References

Resource NameReference
PubChem 7532
ChEMBL CHEMBL1171433