3-(Chlorosulfonyl)-4-fluorobenzoic Acid - CAS 2267-40-5

Catalog:	BB017705
Product Name:	3-(Chlorosulfonyl)-4-fluorobenzoic Acid
CAS:	2267-40-5
Synonyms:	3-chlorosulfonyl-4-fluorobenzoic acid; 3-chlorosulfonyl-4-fluorobenzoic acid

Technical Data

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Computed Properties

IUPAC Name:	3-chlorosulfonyl-4-fluorobenzoic acid
Description:	3-(Chlorosulfonyl)-4-fluorobenzoic Acid (CAS# 2267-40-5) is a useful research chemical.
Molecular Weight:	238.62
Molecular Formula:	C7H4ClFO4S
Canonical SMILES:	C1=CC(=C(C=C1C(=O)O)S(=O)(=O)Cl)F
InChI:	InChI=1S/C7H4ClFO4S/c8-14(12,13)6-3-4(7(10)11)1-2-5(6)9/h1-3H,(H,10,11)
InChI Key:	LZGZJLJZSAGDKR-UHFFFAOYSA-N
Boiling Point:	388.6 °C at 760 mmHg
Density:	1.67 g/cm³
MDL:	MFCD03030336
LogP:	2.53220

Publication Number	Title	Priority Date
WO-2020202072-A1	Modulators of intracellular chloride concentration	20190402
EP-3597637-A1	Inhibitors of hepatitis b virus	20180719
EP-3597653-A1	Cyclic inhibitors of hepatitis b virus	20180719
WO-2020016427-A1	Inhibitors of hepatitis b virus	20180719
WO-2020016434-A1	Cyclic inhibitors of hepatitis b virus	20180719

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GHS Hazard Statement:	H302 (66.67%): Harmful if swallowed [Warning Acute toxicity, oral]
Precautionary Statement:	P260, P261, P264, P270, P271, P280, P301+P312, P301+P330+P331, P302+P352, P303+P361+P353, P304+P340, P305+P351+P338, P310, P312, P321, P330, P332+P313, P337+P313, P362, P363, P403+P233, P405, and P501
Signal Word:	Danger

Complexity:	323
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	237.9502856
Formal Charge:	0
Heavy Atom Count:	14
Hydrogen Bond Acceptor Count:	5
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	237.9502856
Rotatable Bond Count:	2
Topological Polar Surface Area:	79.8 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	1.6