2-Fluoro-5-(methylsulfonyl)benzoic Acid - CAS 247569-56-8

Catalog:	BB018607
Product Name:	2-Fluoro-5-(methylsulfonyl)benzoic Acid
CAS:	247569-56-8
Synonyms:	2-fluoro-5-methylsulfonylbenzoic acid; 2-fluoro-5-methylsulfonylbenzoic acid

Technical Data

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Computed Properties

IUPAC Name:	2-fluoro-5-methylsulfonylbenzoic acid
Description:	2-Fluoro-5-(methylsulfonyl)benzoic Acid can be used as potent 5-HT1A receptor agonists for the potential future treatment of depression.
Molecular Weight:	218.20
Molecular Formula:	C8H7FO4S
Canonical SMILES:	CS(=O)(=O)C1=CC(=C(C=C1)F)C(=O)O
InChI:	InChI=1S/C8H7FO4S/c1-14(12,13)5-2-3-7(9)6(4-5)8(10)11/h2-4H,1H3,(H,10,11)
InChI Key:	ACBAHAXPEQHVHO-UHFFFAOYSA-N
LogP:	2.00820

Publication Number	Title	Priority Date
CA-3075669-A1	Bisamide sarcomere activating compounds and uses thereof	20170913
KR-20200054237-A	Bisamide muscle fibrillar node activating compound and use thereof	20170913
TW-201920096-A	Diammine sarcomeric activation compound and use thereof	20170913
US-2019077793-A1	Bisamide sarcomere activating compounds and uses thereof	20170913
WO-2019055590-A1	SARCOMERIC BISAMIDE ACTIVATOR COMPOUNDS AND USES THEREOF	20170913

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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+P312, P304+P340, P305+P351+P338, P312, P321, P322, P330, P332+P313, P337+P313, P362, P363, 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