(2E)-3-(benzenesulfonyl)prop-2-enenitrile

• ChemBase ID: 796521
• Molecular Formular: C9H7NO2S
• Molecular Mass: 193.22238
• Monoisotopic Mass: 193.01974947
• SMILES: C(=C\C#N)/S(=O)(=O)c1ccccc1
• Canonical SMILES: N#C/C=C/S(=O)(=O)c1ccccc1
• InChI: InChI=1S/C9H7NO2S/c10-7-4-8-13(11,12)9-5-2-1-3-6-9/h1-6,8H/b8-4+
• InChIKey: VYULCLGNLSTLFX-XBXARRHUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-3-(benzenesulfonyl)prop-2-enenitrile
• IUPAC Traditional name: (2E)-3-(benzenesulfonyl)prop-2-enenitrile
• Synonyms: (E)-3-(Phenylsulfonyl)acrylonitrile

Database IDs

• CAS Number: 64326-47-2

CALCULATED PROPERTIES

• Acid pKa: 16.536036
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.1966561
• LogD (pH = 7.4): 1.1966561
• Log P: 1.1966561
• Molar Refractivity: 49.8931 cm^3
• Polarizability: 19.600769 Å^3
• Polar Surface Area: 57.93 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%