chempirical

2-[(4-Methylphenyl)sulfonyl]acetonitrile

C9H9NO2SCAS 5697-44-9195.24 g/mol

Open in Covalent MOL file
SOON
NitrileSulfone

Properties

Molecular formula
C9H9NO2S
Molar mass
195.24 g/mol
Exact mass
195.0354 Da
Melting point
149.5–150.5 °C
logP
1.29Crippen estimate
Polar surface area
57.9 Ų
H-bond donors / acceptors
0 / 3
Rotatable bonds
2

Identifiers

CAS number
5697-44-9
SMILES
Cc1ccc(S(=O)(=O)CC#N)cc1
InChIKey
BBNNLJMGPASZPD-UHFFFAOYSA-N
InChI
InChI=1S/C9H9NO2S/c1-8-2-4-9(5-3-8)13(11,12)7-6-10/h2-5H,7H2,1H3

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Names and synonyms

15 names · show all
  • Acetonitrile, 2-[(4-methylphenyl)sulfonyl]-
  • Acetonitrile, (p-tolylsulfonyl)-
  • Acetonitrile, [(4-methylphenyl)sulfonyl]-
  • 4-Tolylsulfoacetonitrile
  • [(4-Methylphenyl)sulfonyl]acetonitrile
  • (p-Tolylsulfonyl)acetonitrile
  • Cyanomethyl p-tolyl sulfone
  • (4-Tolylsulfonyl)acetonitrile
  • p-Toluenesulfonylacetonitrile
  • NSC 125922
  • 4-Methylbenzenesulfonylacetonitrile
  • Tosylacetonitrile
  • 2-(4-Methylbenzenesulfonyl)acetonitrile
  • 2-Tosylacetonitrile
  • (Toluene-4-sulfonyl)-acetonitrile

Work with 2-[(4-Methylphenyl)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

(Phenylsulfonyl)acetonitrile7605-28-967 % similar 2-(4-Bromobenzenesulfonyl)acetonitrile126891-45-064 % similar 1-[(2-Chloroethyl)sulfonyl]-4-methylbenzene22381-53-951 % similar 2-[(4-Methylphenyl)sulfonyl]ethanol22381-54-051 % similar 4-Methylbenzenesulfonyl cyanide19158-51-150 % similar 1-[(4-Methylphenyl)sulfonyl]-2-propanone5366-49-449 % similar 2-[(4-Methylphenyl)sulfonyl]-1-phenylethanone31378-03-748 % similar 2-[(4-Methylphenyl)sulfonyl]acetic acid3937-96-047 % similar

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

Same formula

3,5-Dimethoxyphenyl isothiocyanate104968-58-3 4-Isothiocyanato-1,2-dimethoxybenzene33904-04-0 Tosmic36635-61-7

Elsewhere

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