MetaCyc Compound: 4-toluenesulfonate

Synonyms: p-toluenesulfonate, 4-toluenesulphonate, toluene-4-sulfonate

Superclasses: an organosulfur compounda sulfonate

Chemical Formula: C7H7O3S

Molecular Weight: 171.19 Daltons

Monoisotopic Molecular Weight: 172.0194148131 Daltons

4-toluenesulfonate compound structure

SMILES: CC1(C=CC(=CC=1)S([O-])(=O)=O)

InChI: InChI=1S/C7H8O3S/c1-6-2-4-7(5-3-6)11(8,9)10/h2-5H,1H3,(H,8,9,10)/p-1


Unification Links: CAS:104-15-4, ChEBI:27023, ChemSpider:77174, HMDB:HMDB59933, KEGG:C06677, NCI:167068, PubChem:85570, UMBBD-Compounds:c0301

Standard Gibbs Free Energy of Change Formation (ΔfG in kcal/mol): 3.1557798Inferred by computational analysis [Latendresse13]

Reactions known to consume the compound:

4-toluenesulfonate degradation I :
4-toluenesulfonate + NADH + H+ + oxygen → 4-sulfobenzyl alcohol + NAD+ + H2O

4-toluenesulfonate degradation II :
4-toluenesulfonate + NADH + oxygen → sulfite + 4-methylcatechol + NAD+


Latendresse13: Latendresse M. (2013). "Computing Gibbs Free Energy of Compounds and Reactions in MetaCyc."

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Please cite the following article in publications resulting from the use of MetaCyc: Caspi et al, Nucleic Acids Research 42:D459-D471 2014
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