3-Chloro-4-(methylsulfonyl)benzoic Acid - CAS 1197193-45-5

Catalog:	BB004617
Product Name:	3-Chloro-4-(methylsulfonyl)benzoic Acid
CAS:	1197193-45-5
Synonyms:	3-chloro-4-methylsulfonylbenzoic acid; 3-chloro-4-methylsulfonylbenzoic acid

Technical Data

IUPAC Name:	3-chloro-4-methylsulfonylbenzoic acid
Description:	3-Chloro-4-(methylsulfonyl)benzoic Acid (CAS# 1197193-45-5) is a undamental chemical building block commonly used in organic synthesis of more complex structures. A benzoic acid analogue that showed antifungal activity against strains of Aspergillus flavus, Aspergillus fumigatus and Aspergillus terreus, causative agents of human aspergillosis, in in vitro bioassays.
Molecular Weight:	234.66
Molecular Formula:	C8H7ClO4S
Canonical SMILES:	CS(=O)(=O)C1=C(C=C(C=C1)C(=O)O)Cl
InChI:	InChI=1S/C8H7ClO4S/c1-14(12,13)7-3-2-5(8(10)11)4-6(7)9/h2-4H,1H3,(H,10,11)
InChI Key:	HBBPBQPKQRWCBA-UHFFFAOYSA-N
Storage:	Sealed in dry, 2-8 ℃
LogP:	2.52250

Complexity:	319
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	233.9753576
Formal Charge:	0
Heavy Atom Count:	14
Hydrogen Bond Acceptor Count:	4
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	233.9753576
Rotatable Bond Count:	2
Topological Polar Surface Area:	79.8
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	1.3