chempirical

2-[[(4-Fluorophenyl)methyl]sulfonyl]acetonitrile

C9H8FNO2SCAS 175276-84-3213.23 g/mol

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Aryl halideNitrileSulfone

Properties

Molecular formula
C9H8FNO2S
Molar mass
213.23 g/mol
Exact mass
213.0260 Da
logP
1.26Crippen estimate
Polar surface area
57.9 Ų
H-bond donors / acceptors
0 / 3
Rotatable bonds
3

Identifiers

CAS number
175276-84-3
SMILES
N#CCS(=O)(=O)Cc1ccc(F)cc1
InChIKey
IZEHAEXXALJLQR-UHFFFAOYSA-N
InChI
InChI=1S/C9H8FNO2S/c10-9-3-1-8(2-4-9)7-14(12,13)6-5-11/h1-4H,6-7H2

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Names and synonyms

4 names
  • Acetonitrile, 2-[[(4-fluorophenyl)methyl]sulfonyl]-
  • Acetonitrile, [[(4-fluorophenyl)methyl]sulfonyl]-
  • 2-[(4-Fluorobenzyl)sulfonyl]acetonitrile
  • 2-[(4-Fluorophenyl)methanesulfonyl]acetonitrile

Work with 2-[[(4-Fluorophenyl)methyl]sulfonyl]acetonitrile

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

4-Fluorobenzeneacetonitrile459-22-352 % similar 2-[[[3-(Trifluoromethyl)phenyl]methyl]sulfonyl]acetonitrile175276-81-051 % similar (4-Fluoro-phenyl)-methanesulfonyl chloride103360-04-947 % similar 2-[[(4-Fluorophenyl)methyl]sulfonyl]-N-hydroxyethanimidamide175276-85-445 % similar 4-Fluoro-β-oxobenzenepropanenitrile4640-67-944 % similar 1,1′-Methylenebis[4-fluorobenzene]457-68-138 % similar 4-Fluorobenzeneethanol7589-27-737 % similar (Phenylsulfonyl)acetonitrile7605-28-937 % similar

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

Elsewhere

PubChem CAS Common Chemistry NIST WebBook