chempirical

5-Fluorobenzo[B]thiophene-2-carboxylic acid

C9H5FO2SCAS 70060-13-8196.20 g/mol

Open in Covalent MOL file
OOHFS
Aryl halideCarboxylic acid

Properties

Molecular formula
C9H5FO2S
Molar mass
196.20 g/mol
Exact mass
195.9994 Da
Melting point
229–230 °C (decomposes)
logP
2.74Crippen estimate
Polar surface area
37.3 Ų
H-bond donors / acceptors
1 / 2
Rotatable bonds
1

Identifiers

CAS number
70060-13-8
SMILES
O=C(O)c1cc2cc(F)ccc2s1
InChIKey
PLVPMOSTGNZKQQ-UHFFFAOYSA-N
InChI
InChI=1S/C9H5FO2S/c10-6-1-2-7-5(3-6)4-8(13-7)9(11)12/h1-4H,(H,11,12)

Weigh it out

Type any one amount. The others follow from the molar mass.

Names and synonyms

3 names
  • Benzo[b]thiophene-2-carboxylic acid, 5-fluoro-
  • 5-Fluorobenzothiophene-2-carboxylic acid
  • 5-Fluoro-1-benzothiophene-2-carboxylic acid

Work with 5-Fluorobenzo[B]thiophene-2-carboxylic acid

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

Benzo[B]thiophene-2-carboxylic acid6314-28-961 % similar 6-Bromobenzo[B]thiophene-2-carboxylic acid19075-58-251 % similar 5-Fluoroindole-2-carboxylic acid399-76-848 % similar 2-Bromo-4-fluorobenzoic acid1006-41-348 % similar 2-Bromo-5-fluorobenzoic acid394-28-548 % similar 2,4-Difluorobenzoic acid1583-58-046 % similar 2,5-Difluorobenzoic acid2991-28-846 % similar Dithieno[3,2-B:2′,3′-D]thiophene-2,6-dicarboxylic acid502764-53-646 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Elsewhere

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