4-Fluoro-3-(methylsulfonyl)benzoic Acid - CAS 158608-00-5

Catalog:	BB011437
Product Name:	4-Fluoro-3-(methylsulfonyl)benzoic Acid
CAS:	158608-00-5
Synonyms:	4-fluoro-3-methylsulfonylbenzoic acid; 4-fluoro-3-methylsulfonylbenzoic acid

Technical Data

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Computed Properties

IUPAC Name:	4-fluoro-3-methylsulfonylbenzoic acid
Description:	4-Fluoro-3-(methylsulfonyl)benzoic Acid (CAS# 158608-00-5) is a useful research chemical.
Molecular Weight:	218.20
Molecular Formula:	C8H7FO4S
Canonical SMILES:	CS(=O)(=O)C1=C(C=CC(=C1)C(=O)O)F
InChI:	InChI=1S/C8H7FO4S/c1-14(12,13)7-4-5(8(10)11)2-3-6(7)9/h2-4H,1H3,(H,10,11)
InChI Key:	ACHDHOLFQUPCNV-UHFFFAOYSA-N
LogP:	2.00820

Publication Number	Title	Priority Date
US-10112948-B2	Benzamide or benzamine compounds useful as anticancer agents for the treatment of human cancers	20150706
US-2017114062-A1	Benzamide or benzamine compounds useful as anticancer agents for the treatment of human cancers	20150706
US-2019263820-A1	Benzamide or benzamine compounds useful as anticancer agents for the treatment of human cancers	20150706
WO-2017007634-A1	Benzamide or benzamine compounds useful as anticancer agents for the treatment of human cancers	20150706
US-2014309220-A1	Benzoxazines as modulators of ion channels	20111104

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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:	319
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	218.00490804
Formal Charge:	0
Heavy Atom Count:	14
Hydrogen Bond Acceptor Count:	5
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	218.00490804
Rotatable Bond Count:	2
Topological Polar Surface Area:	79.8 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	0.8