Methyl 3-Methyl-4-(methylsulfonyl)benzoate - CAS 1226776-89-1

Catalog:	BB005447
Product Name:	Methyl 3-Methyl-4-(methylsulfonyl)benzoate
CAS:	1226776-89-1
Synonyms:	3-methyl-4-methylsulfonylbenzoic acid methyl ester; methyl 3-methyl-4-methylsulfonylbenzoate

Technical Data

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Computed Properties

IUPAC Name:	methyl 3-methyl-4-methylsulfonylbenzoate
Description:	Methyl 3-Methyl-4-(methylsulfonyl)benzoate (CAS# 1226776-89-1 ) is a useful research chemical.
Molecular Weight:	228.26
Molecular Formula:	C10H12O4S
Canonical SMILES:	CC1=C(C=CC(=C1)C(=O)OC)S(=O)(=O)C
InChI:	InChI=1S/C10H12O4S/c1-7-6-8(10(11)14-2)4-5-9(7)15(3,12)13/h4-6H,1-3H3
InChI Key:	HGCXHVVZFLKCQA-UHFFFAOYSA-N
LogP:	2.26590

Publication Number	Title	Priority Date
AU-2012229187-A1	Morpholine-spirocyclic piperidine amides as modulators of ion channels	20110314
AU-2012229187-B2	Morpholine-spirocyclic piperidine amides as modulators of ion channels	20110314
CA-2829803-A1	Morpholine-spirocyclic piperidine amides as modulators of ion channels	20110314
EP-2686325-A1	Morpholine-spirocyclic piperidine amides as modulators of ion channels	20110314
EP-2686325-B1	Morpholine-spirocyclic piperidine amides as modulators of ion channels	20110314

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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:	0.8