Methyl 4-Methyl-3-(methylsulfonyl)benzoate - CAS 906816-32-8

Catalog:	BB039928
Product Name:	Methyl 4-Methyl-3-(methylsulfonyl)benzoate
CAS:	906816-32-8
Synonyms:	4-methyl-3-methylsulfonylbenzoic acid methyl ester; methyl 4-methyl-3-methylsulfonylbenzoate

Technical Data

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Computed Properties

IUPAC Name:	methyl 4-methyl-3-methylsulfonylbenzoate
Description:	Methyl 4-Methyl-3-(methylsulfonyl)benzoate (CAS# 906816-32-8) is a useful research chemical.
Molecular Weight:	228.26
Molecular Formula:	C10H12O4S
Canonical SMILES:	CC1=C(C=C(C=C1)C(=O)OC)S(=O)(=O)C
InChI:	InChI=1S/C10H12O4S/c1-7-4-5-8(10(11)14-2)6-9(7)15(3,12)13/h4-6H,1-3H3
InChI Key:	ZOCOSIKOTCUEIF-UHFFFAOYSA-N
LogP:	2.26590

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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Complexity:	328
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	228.04563003
Formal Charge:	0
Heavy Atom Count:	15
Hydrogen Bond Acceptor Count:	4
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	228.04563003
Rotatable Bond Count:	3
Topological Polar Surface Area:	68.8
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	1.4