2-Chloro-4-(methylsulfonamido)benzoic Acid - CAS 158579-73-8

Catalog:	BB011430
Product Name:	2-Chloro-4-(methylsulfonamido)benzoic Acid
CAS:	158579-73-8
Synonyms:	2-chloro-4-(methanesulfonamido)benzoic acid; 2-chloro-4-(methanesulfonamido)benzoic acid

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Computed Properties

IUPAC Name:	2-chloro-4-(methanesulfonamido)benzoic acid
Description:	2-Chloro-4-(methylsulfonamido)benzoic Acid (CAS# 158579-73-8) is a useful research chemical.
Molecular Weight:	249.67
Molecular Formula:	C8H8ClNO4S
Canonical SMILES:	CS(=O)(=O)NC1=CC(=C(C=C1)C(=O)O)Cl
InChI:	InChI=1S/C8H8ClNO4S/c1-15(13,14)10-5-2-3-6(8(11)12)7(9)4-5/h2-4,10H,1H3,(H,11,12)
InChI Key:	JJPZWTSCHWHTEH-UHFFFAOYSA-N
LogP:	2.56350

Publication Number	Title	Priority Date
EP-2370438-A1	Imidazo [1,2a]pyridine derivatives, their use as s1p1 agonists and methods for their production	20081204
US-2010160369-A1	S1P1 Agonists and Methods of Making And Using	20081204
WO-2010065760-A1	Imidazo [1,2a] pyridine derivatives, their use as s1p1 agonists and methods for their production	20081204
AU-2009289846-A1	Substituted aminoindanes and analogs thereof, and the pharmaceutical use thereof	20080902
AU-2009289846-B2	Substituted aminoindanes and analogs thereof, and the pharmaceutical use thereof	20080902

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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:	337
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	248.9862566
Formal Charge:	0
Heavy Atom Count:	15
Hydrogen Bond Acceptor Count:	5
Hydrogen Bond Donor Count:	2
Isotope Atom Count:	0
Monoisotopic Mass:	248.9862566
Rotatable Bond Count:	3
Topological Polar Surface Area:	91.8 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	1.2