2-(benzenesulfonyl)-3-ethoxyprop-2-enenitrile

• ChemBase ID: 82331
• Molecular Formular: C11H11NO3S
• Molecular Mass: 237.27494
• Monoisotopic Mass: 237.04596422
• SMILES: S(=O)(=O)(c1ccccc1)/C(=C/OCC)/C#N
• Canonical SMILES: CCO/C=C(/S(=O)(=O)c1ccccc1)\C#N
• InChI: InChI=1S/C11H11NO3S/c1-2-15-9-11(8-12)16(13,14)10-6-4-3-5-7-10/h3-7,9H,2H2,1H3
• InChIKey: PUKBSEPGZUQYAT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(benzenesulfonyl)-3-ethoxyprop-2-enenitrile
• IUPAC Traditional name: 2-(benzenesulfonyl)-3-ethoxyprop-2-enenitrile
• Synonyms: 3-ethoxy-2-(phenylsulphonyl)acrylonitrile

Database IDs

• CAS Number: 32083-50-4
• MDL Number: MFCD00068001
• PubChem SID: 162069450
• PubChem CID: 2778385

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.376528
• LogD (pH = 7.4): 1.376528
• Log P: 1.376528
• Molar Refractivity: 61.2669 cm^3
• Polarizability: 23.98784 Å^3
• Polar Surface Area: 67.16 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true