chempirical

5-Chlorobenzo[B]thiophene-3-acetic acid

C10H7ClO2SCAS 17266-30-7226.67 g/mol

Open in Covalent MOL file
OHOSCl
Aryl halideCarboxylic acid

Properties

Molecular formula
C10H7ClO2S
Molar mass
226.67 g/mol
Exact mass
225.9855 Da
logP
3.18Crippen estimate
Polar surface area
37.3 Ų
H-bond donors / acceptors
1 / 2
Rotatable bonds
2

Identifiers

CAS number
17266-30-7
SMILES
O=C(O)Cc1csc2ccc(Cl)cc12
InChIKey
QQKKTOPRRGBBCT-UHFFFAOYSA-N
InChI
InChI=1S/C10H7ClO2S/c11-7-1-2-9-8(4-7)6(5-14-9)3-10(12)13/h1-2,4-5H,3H2,(H,12,13)

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Names and synonyms

9 names
  • Benzo[b]thiophene-3-acetic acid, 5-chloro-
  • 3-(5-Chlorobenzo[b]thienyl)acetic acid
  • 2-(5-Chlorobenzo[b]thiophen-3-yl)acetic acid
  • 5-Chlorothianaphthene-3-acetic acid
  • [5-Chlorobenzothiophene-3-yl]acetic acid
  • (5-Chlorobenzo[b]thiophen-3-yl)acetic acid
  • 5-Chlorobenzo[b]thien-3-ylacetic acid
  • 5-Chlorobenzothien-3-ylacetic acid
  • 2-(5-Chloro-1-benzothiophen-3-yl)acetic acid

Work with 5-Chlorobenzo[B]thiophene-3-acetic 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-3-acetic acid1131-09-563 % similar 3-(Bromomethyl)-5-chlorobenzo[B]thiophene1198-51-256 % similar 2,4-Dichlorophenylacetic acid19719-28-956 % similar 2-Bromo-4-chlorobenzeneacetic acid52864-56-953 % similar 5-Chlorobenzo[B]thiophene-3-acetonitrile23799-60-252 % similar (3-Chlorophenyl)acetic acid1878-65-548 % similar (4-Chlorophenyl)acetic acid1878-66-648 % similar 5-Chloro-3-methylbenzo[B]thiophene19404-18-345 % similar

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

Same formula

1-Naphthalenesulfonyl chloride85-46-1 2-Naphthalenesulfonyl chloride93-11-8

Elsewhere

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