2-Amino-5-(methylsulfonyl)benzoic Acid - CAS 90222-79-0

Catalog:	BB039789
Product Name:	2-Amino-5-(methylsulfonyl)benzoic Acid
CAS:	90222-79-0
Synonyms:	2-amino-5-methylsulfonylbenzoic acid; 2-amino-5-methylsulfonylbenzoic acid

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Computed Properties

IUPAC Name:	2-amino-5-methylsulfonylbenzoic acid
Description:	2-Amino-5-(methylsulfonyl)benzoic Acid (CAS# 90222-79-0 ) is a useful research chemical.
Molecular Weight:	215.23
Molecular Formula:	C8H9NO4S
Canonical SMILES:	CS(=O)(=O)C1=CC(=C(C=C1)N)C(=O)O
InChI:	InChI=1S/C8H9NO4S/c1-14(12,13)5-2-3-7(9)6(4-5)8(10)11/h2-4H,9H2,1H3,(H,10,11)
InChI Key:	UJEHBAYGWFHLKV-UHFFFAOYSA-N
Boiling Point:	500.1 °C at 760 mmHg
Density:	1.473 g/cm³
LogP:	2.03250

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 (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:	319
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	215.02522894
Formal Charge:	0
Heavy Atom Count:	14
Hydrogen Bond Acceptor Count:	5
Hydrogen Bond Donor Count:	2
Isotope Atom Count:	0
Monoisotopic Mass:	215.02522894
Rotatable Bond Count:	2
Topological Polar Surface Area:	106 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	0.2