3-Fluoro-4-(methylsulfonyl)benzoic Acid - CAS 185945-88-4

Catalog:	BB014253
Product Name:	3-Fluoro-4-(methylsulfonyl)benzoic Acid
CAS:	185945-88-4
Synonyms:	3-fluoro-4-methylsulfonylbenzoic acid; 3-fluoro-4-methylsulfonylbenzoic acid

Technical Data

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Computed Properties

IUPAC Name:	3-fluoro-4-methylsulfonylbenzoic acid
Description:	3-Fluoro-4-(methylsulfonyl)benzoic Acid (CAS# 185945-88-4) is a useful research chemical.
Molecular Weight:	218.20
Molecular Formula:	C8H7FO4S
Canonical SMILES:	CS(=O)(=O)C1=C(C=C(C=C1)C(=O)O)F
InChI:	InChI=1S/C8H7FO4S/c1-14(12,13)7-3-2-5(8(10)11)4-6(7)9/h2-4H,1H3,(H,10,11)
InChI Key:	QJHFDGZWRWQZCR-UHFFFAOYSA-N
Boiling Point:	429.228 °C at 760 mmHg
Density:	1.475 g/cm³
MDL:	MFCD09743730
LogP:	2.00820

Publication Number	Title	Priority Date
WO-2020227097-A1	Kcnt1 inhibitors and methods of use	20190503
WO-2019229195-A1	Prodrugs and medical uses thereof	20180530
CN-112218627-A	Prodrugs and their use in medicine	20180530
EP-3801481-A1	Prodrugs and medical uses thereof	20180530
US-2021205299-A1	Prodrugs and medical uses thereof	20180530

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GHS Hazard Statement:	H315 (50%): 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