2-(4-Bromobenzenesulfonyl)acetonitrile

C₈H₆BrNO₂SCAS 126891-45-0260.10 g/mol

Open in Covalent MOL file

Aryl halide Nitrile Sulfone

Properties

Molecular formula: C₈H₆BrNO₂S
Molar mass: 260.10 g/mol
Exact mass: 258.9303 Da
logP: 1.75Crippen estimate
Polar surface area: 57.9 Å²
H-bond donors / acceptors: 0 / 3
Rotatable bonds: 2

Identifiers

CAS number

126891-45-0

SMILES

C1=CC(=CC=C1S(=O)(=O)CC#N)Br

InChIKey

KSKSEVVFIOHIAT-UHFFFAOYSA-N

InChI

InChI=1S/C8H6BrNO2S/c9-7-1-3-8(4-2-7)13(11,12)6-5-10/h1-4H,6H2

Weigh it out

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

Names and synonyms

1 names

4-Bromobenzenesulphonylacetonitrile

Work with 2-(4-Bromobenzenesulfonyl)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

(Phenylsulfonyl)acetonitrile7605-28-967 % similar 2-[(4-Methylphenyl)sulfonyl]acetonitrile5697-44-964 % similar (4-Bromophenyl)acetonitrile16532-79-945 % similar 4-Bromophenyl methyl sulfone3466-32-841 % similar 4-Bromobenzenesulfonamide701-34-841 % similar 4-Bromobenzenesulfonyl chloride98-58-841 % similar 4-Bromo-N,N-dimethylbenzenesulfonamide707-60-838 % similar Bis(phenylsulfonyl)methane3406-02-836 % similar

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

Elsewhere

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