4-[(Trifluoromethyl)sulfonyl]benzonitrile

C₈H₄F₃NO₂SCAS 312-21-0235.18 g/mol

Open in Covalent MOL file

Alkyl halide Nitrile Sulfone

Properties

Molecular formula: C₈H₄F₃NO₂S
Molar mass: 235.18 g/mol
Exact mass: 234.9915 Da
Melting point: 89–90 °C
logP: 1.85Crippen estimate
Polar surface area: 57.9 Å²
H-bond donors / acceptors: 0 / 3
Rotatable bonds: 1

Identifiers

CAS number

312-21-0

SMILES

N#Cc1ccc(S(=O)(=O)C(F)(F)F)cc1

InChIKey

UHCGSMMNICMDIX-UHFFFAOYSA-N

InChI

InChI=1S/C8H4F3NO2S/c9-8(10,11)15(13,14)7-3-1-6(5-12)2-4-7/h1-4H

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Names and synonyms

3 names

Benzonitrile, 4-[(trifluoromethyl)sulfonyl]-
4-(Trifluoromethylsulfonyl)benzonitrile
4-Cyanophenyl trifluoromethyl sulfone

Work with 4-[(Trifluoromethyl)sulfonyl]benzonitrile

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-Cyanobenzenesulfonamide3119-02-650 % similar 4-(Trifluoromethyl)benzonitrile455-18-545 % similar 1,4-Dicyanobenzene623-26-744 % similar 4-(Trifluoromethoxy)benzonitrile332-25-242 % similar 3-[(Trifluoromethyl)sulfonyl]benzenamine426-59-541 % similar 4-Fluorobenzonitrile1194-02-141 % similar [1,1′-Biphenyl]-4,4′-dicarbonitrile1591-30-640 % similar 3-Chloro-4-(trifluoromethyl)benzonitrile1092460-79-138 % similar

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

Elsewhere

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