Methyl 2-Amino-5-(methylsulfonyl)benzoate - CAS 90610-65-4

Catalog:	BB039908
Product Name:	Methyl 2-Amino-5-(methylsulfonyl)benzoate
CAS:	90610-65-4
Synonyms:	2-amino-5-methylsulfonylbenzoic acid methyl ester; methyl 2-amino-5-methylsulfonylbenzoate

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Computed Properties

IUPAC Name:	methyl 2-amino-5-methylsulfonylbenzoate
Description:	Methyl 2-Amino-5-(methylsulfonyl)benzoate (CAS# 90610-65-4) is a useful research chemical.
Molecular Weight:	229.25
Molecular Formula:	C9H11NO4S
Canonical SMILES:	COC(=O)C1=C(C=CC(=C1)S(=O)(=O)C)N
InChI:	InChI=1S/C9H11NO4S/c1-14-9(11)7-5-6(15(2,12)13)3-4-8(7)10/h3-5H,10H2,1-2H3
InChI Key:	DAJZKEMUMLYMDA-UHFFFAOYSA-N
LogP:	2.12090

Publication Number	Title	Priority Date
US-2019359565-A1	Sulfinylaminobenzamide and sulfonylaminobenzamide derivatives	20180522
WO-2019226490-A1	Sulfinylaminobenzamide and sulfonylaminobenzamide derivatives	20180522
AU-2019272538-A1	Sulfinylaminobenzamide and sulfonylaminobenzamide derivatives	20180522
CN-112204008-A	Sulphonylaminobenzylamide and sulphonylaminobenzamide derivatives	20180522
EP-3796975-A1	Sulfinylaminobenzamide and sulfonylaminobenzamide derivatives	20180522

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GHS Hazard Statement:	H302 (50%): 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:	333
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	229.04087901
Formal Charge:	0
Heavy Atom Count:	15
Hydrogen Bond Acceptor Count:	5
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	229.04087901
Rotatable Bond Count:	3
Topological Polar Surface Area:	94.8 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	1.9