2-(4-chlorobenzenesulfonyl)-3-(thiophen-2-yl)prop-2-enenitrile

• ChemBase ID: 82333
• Molecular Formular: C13H8ClNO2S2
• Molecular Mass: 309.79112
• Monoisotopic Mass: 308.96849818
• SMILES: S(=O)(=O)(c1ccc(cc1)Cl)/C(=C\c1cccs1)/C#N
• Canonical SMILES: N#C/C(=C/c1cccs1)/S(=O)(=O)c1ccc(cc1)Cl
• InChI: InChI=1S/C13H8ClNO2S2/c14-10-3-5-12(6-4-10)19(16,17)13(9-15)8-11-2-1-7-18-11/h1-8H
• InChIKey: ZYOKZRRZBHAMJD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-chlorobenzenesulfonyl)-3-(thiophen-2-yl)prop-2-enenitrile
• IUPAC Traditional name: 2-(4-chlorobenzenesulfonyl)-3-(thiophen-2-yl)prop-2-enenitrile
• Synonyms: 2-[(4-chlorophenyl)sulphonyl]-3-(2-thienyl)acrylonitrile

Database IDs

• MDL Number: MFCD00104664
• PubChem SID: 162069452
• PubChem CID: 1669244

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.6173701
• LogD (pH = 7.4): 3.6173701
• Log P: 3.6173701
• Molar Refractivity: 77.2526 cm^3
• Polarizability: 29.838316 Å^3
• Polar Surface Area: 57.93 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true