Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	51481
Common Name:	Toluene-4-sulfonic acid
Systematic Name:	4-methylbenzenesulfonic acid
RefMet Name:	Toluene-4-sulfonic acid
Synonyms:	4-toluenesulfonic acid; Toluen-4-sulfonsaeure; p-methylbenzenesulfonic acid; p-methylphenylsulfonic acid; p-toluenesulfonic acid; p-toluenesulphonic acid; p-tolylsulfonic acid; toluene-4-sulfonic acid; tosylic acid [PubChem Synonyms]
Exact Mass:	172.0194 (neutral)    Calculate m/z: (Choose adduct) [M+H]+ [M+H-H2O]+ [M.]+ [M+2H]2+ [M+3H]3+ [M+4H]4+ [M+K]+ [M+2K]2+ [M-H+2K]+ [M+Na]+ [M+2Na]2+ [M-H+2Na]+ [M+Li]+ [M+2Li]2+ [M+NH4]+ [M-H]- [M-2H]2- [M-3H]3- [M-4H]4- [M+Cl]- [M+OAc]- [M+HCOO]- M(neutral)
Formula:	C7H8O3S
InChIKey:	JOXIMZWYDAKGHI-UHFFFAOYSA-N
ClassyFire superclass:	Benzenoids
ClassyFire class:	Benzene and substituted derivatives
ClassyFire subclass:	Benzenesulfonic acids and derivatives
ClassyFire direct parent:	p-Methylbenzenesulfonates
Massbank MS spectra:	View MS spectra
SMILES:	Cc1ccc(cc1)S(=O)(=O)O
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	6101
CHEBI ID:	27849
HMDB ID:	HMDB0059933
KEGG ID:	C06677
Plant Metabolite Hub(Pmhub):	MS000008573

References

LIPID MAPS classification: "Update of the LIPID MAPS comprehensive classification system for lipids", Fahy E, Subramaniam S, Murphy RC, Nishijima M, Raetz CR, Shimizu T, Spener F, van Meer G, Wakelam MJ, and Dennis EA, J. Lipid Res. (2009) 50: S9-S14. DOI: 10.1194/jlr.R800095-JLR200
ClassyFire classification: "ClassyFire: automated chemical classification with a comprehensive, computable taxonomy", Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS, J. Cheminformatics (2016) 8:61. DOI: 10.1186/s13321-016-0174-y
NPClassifier classification: "NPClassifier: A Deep Neural Network-Based Structural Classification Tool for Natural Products", Kim HW, Wang M, Leber CA, Nothias LF, Reher R, Kang KB, van der Hooft JJJ, Dorrestein PC, Gerwick WH and Cottrell GW. J Nat Prod. 2021 Nov 26;84(11):2795-2807.DOI: 10.1021/acs.jnatprod.1c00399.