4-Hydroxy-2-methylbenzenesulfonic Acid Hydrate - CAS 7134-05-6

Catalog:	BB060828
Product Name:	4-Hydroxy-2-methylbenzenesulfonic Acid Hydrate
CAS:	7134-05-6
Synonyms:	4-Hydroxy-o-toluenesulfonic Acid Hydrate

Technical Data

IUPAC Name:	4-hydroxy-2-methylbenzenesulfonic acid
Description:	4-Hydroxy-2-methylbenzenesulfonic Acid is derived from m-Cresol (C781915), which is one of the components that make up liquid rice hull smoke, and may contribute to its anti-inflammatory effects in mice.
Molecular Weight:	188.20 + x(18.02)
Molecular Formula:	C7H8O4S·xH2O
Canonical SMILES:	CC1=C(C=CC(=C1)O)S(=O)(=O)O
InChI:	InChI=1S/C7H8O4S/c1-5-4-6(8)2-3-7(5)12(9,10)11/h2-4,8H,1H3,(H,9,10,11)
InChI Key:	PYPXOMYXFFYJIF-UHFFFAOYSA-N
Solubility:	DMSO (Slightly), Methanol (Slightly)
Appearance:	Dark Brown Solid
Storage:	Hygroscopic, -20°C Freezer, Under inert atmosphere
References:	Kim, S., et al. J. Agr. Food Chem., 59, 4570 (2011).

Complexity:	241
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	188.01432991
Formal Charge:	0
Heavy Atom Count:	12
Hydrogen Bond Acceptor Count:	4
Hydrogen Bond Donor Count:	2
Isotope Atom Count:	0
Monoisotopic Mass:	188.01432991
Rotatable Bond Count:	1
Topological Polar Surface Area:	83Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	0.7