Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	54540
Common Name:	4-hydroxybenzenesulfonic acid
Systematic Name:	4-hydroxybenzenesulfonic acid
RefMet Name:	4-Hydroxybenzenesulfonic acid
Synonyms:	Hydroxybenzene-4-sulfonic acid; Phenolsulfonic acid; Sulfocarbolic acid; p-Hydroxybenzenesulfonic acid; p-Phenolsulfonic acid; p-Sulfophenol; p-hydroxybenzenesulfonic acid [PubChem Synonyms]
Exact Mass:	173.9987 (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:	C6H6O4S
InChIKey:	FEPBITJSIHRMRT-UHFFFAOYSA-N
ClassyFire superclass:	Benzenoids [C0002448]
ClassyFire class:	Benzene and substituted derivatives [C0002279]
ClassyFire subclass:	Benzenesulfonic acids and derivatives [C0000032]
ClassyFire direct parent:	Benzenesulfonic acids and derivatives [C0000032]
Massbank MS spectra:	View MS spectra
SMILES:	Oc1ccc(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:	4765
CHEBI ID:	32354
KEGG ID:	C12849
Plant Metabolite Hub(Pmhub):	MS000000461

Calculated physicochemical properties (?):

Heavy Atoms:	11
Rings:	1
Aromatic Rings:	1
Rotatable Bonds:	1
van der Waals Molecular volume:	134.85 Å3 molecule-1
Toplogical Polar Sufrace Area:	74.60 Å2 molecule-1
Hydrogen Bond Donors:	2
Hydrogen Bond Acceptors:	4
logP:	1.89
Molar Refractivity:	37.83
Fraction sp3 Carbons:	0.00
sp3 Carbons:	0

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