4-Methoxy-3-(methylsulfonyl)benzoic Acid - CAS 213598-13-1

Catalog:	BB016783
Product Name:	4-Methoxy-3-(methylsulfonyl)benzoic Acid
CAS:	213598-13-1
Synonyms:	4-methoxy-3-methylsulfonylbenzoic acid; 4-methoxy-3-methylsulfonylbenzoic acid

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Computed Properties

IUPAC Name:	4-methoxy-3-methylsulfonylbenzoic acid
Description:	4-Methoxy-3-(methylsulfonyl)benzoic Acid (CAS# 213598-13-1) is a useful research chemical.
Molecular Weight:	230.24
Molecular Formula:	C9H10O5S
Canonical SMILES:	COC1=C(C=C(C=C1)C(=O)O)S(=O)(=O)C
InChI:	InChI=1S/C9H10O5S/c1-14-7-4-3-6(9(10)11)5-8(7)15(2,12)13/h3-5H,1-2H3,(H,10,11)
InChI Key:	WLGCLZOXUFWRFJ-UHFFFAOYSA-N
MDL:	MFCD10032484
LogP:	1.87770

Publication Number	Title	Priority Date
WO-2019152437-A1	Compounds and uses thereof	20180130
EP-3746124-A1	Compounds and uses thereof	20180130
CN-112153984-A	Compound and use thereof	20180130
US-2021038611-A1	Compounds and uses thereof	20180130
JP-2021512166-A	Compounds and their use	20180130

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GHS Hazard Statement:	H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
Precautionary Statement:	P261, P264, P270, P271, P280, P301+P312, P302+P352, P304+P340, P305+P351+P338, P312, P321, P330, P332+P313, P337+P313, P362, P403+P233, P405, and P501
Signal Word:	Warning

Complexity:	329
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	230.02489459
Formal Charge:	0
Heavy Atom Count:	15
Hydrogen Bond Acceptor Count:	5
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	230.02489459
Rotatable Bond Count:	3
Topological Polar Surface Area:	89 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	0.9