3-[(Methylamino)sulphonyl]benzoic Acid - CAS 35623-11-1

Catalog:	BB022703
Product Name:	3-[(Methylamino)sulphonyl]benzoic Acid
CAS:	35623-11-1
Synonyms:	3-(methylsulfamoyl)benzoic acid; 3-(methylsulfamoyl)benzoic acid

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Computed Properties

IUPAC Name:	3-(methylsulfamoyl)benzoic acid
Description:	3-[(Methylamino)sulphonyl]benzoic Acid (CAS# 35623-11-1) is a useful research chemical.
Molecular Weight:	215.23
Molecular Formula:	C8H9NO4S
Canonical SMILES:	CNS(=O)(=O)C1=CC=CC(=C1)C(=O)O
InChI:	InChI=1S/C8H9NO4S/c1-9-14(12,13)7-4-2-3-6(5-7)8(10)11/h2-5,9H,1H3,(H,10,11)
InChI Key:	UTZKLODUDPSLBT-UHFFFAOYSA-N
Boiling Point:	428.2 °C at 760 mmHg
Density:	1.41 g/cm³
MDL:	MFCD02707876
LogP:	1.76460

Publication Number	Title	Priority Date
JP-2020128368-A	Medicine containing an azole-substituted pyridine compound as an active ingredient	20190208
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

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GHS Hazard Statement:	H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
Precautionary Statement:	P261, P264, P271, P280, P302+P352, P304+P340, P305+P351+P338, P312, P321, P332+P313, P337+P313, P362, P403+P233, P405, and P501
Signal Word:	Warning

Complexity:	306
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:	3
Topological Polar Surface Area:	91.8 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	0.4