2-(benzenesulfonyl)-3-(4-formylphenyl)prop-2-enenitrile

• ChemBase ID: 82439
• Molecular Formular: C16H11NO3S
• Molecular Mass: 297.32844
• Monoisotopic Mass: 297.04596422
• SMILES: S(=O)(=O)(c1ccccc1)/C(=C\c1ccc(cc1)C=O)/C#N
• Canonical SMILES: O=Cc1ccc(cc1)/C=C(\S(=O)(=O)c1ccccc1)/C#N
• InChI: InChI=1S/C16H11NO3S/c17-11-16(10-13-6-8-14(12-18)9-7-13)21(19,20)15-4-2-1-3-5-15/h1-10,12H
• InChIKey: SJOLUYRUWDRCSV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(benzenesulfonyl)-3-(4-formylphenyl)prop-2-enenitrile
• IUPAC Traditional name: 2-(benzenesulfonyl)-3-(4-formylphenyl)prop-2-enenitrile
• Synonyms: 3-(4-formylphenyl)-2-(phenylsulphonyl)acrylonitrile

Database IDs

• MDL Number: MFCD01566438
• PubChem SID: 162069558
• PubChem CID: 21160133

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.8129463
• LogD (pH = 7.4): 2.8129463
• Log P: 2.8129463
• Molar Refractivity: 82.1419 cm^3
• Polarizability: 31.146719 Å^3
• Polar Surface Area: 75.0 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true