2-(4-chlorobenzenesulfonyl)-3-ethoxyprop-2-enenitrile

• ChemBase ID: 82328
• Molecular Formular: C11H10ClNO3S
• Molecular Mass: 271.72
• Monoisotopic Mass: 271.00699187
• SMILES: S(=O)(=O)(c1ccc(cc1)Cl)/C(=C/OCC)/C#N
• Canonical SMILES: CCO/C=C(/S(=O)(=O)c1ccc(cc1)Cl)\C#N
• InChI: InChI=1S/C11H10ClNO3S/c1-2-16-8-11(7-13)17(14,15)10-5-3-9(12)4-6-10/h3-6,8H,2H2,1H3
• InChIKey: SUWQYQRJDNCPOP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-chlorobenzenesulfonyl)-3-ethoxyprop-2-enenitrile; (2E)-2-(4-chlorobenzenesulfonyl)-3-ethoxyprop-2-enenitrile
• IUPAC Traditional name: 2-(4-chlorobenzenesulfonyl)-3-ethoxyprop-2-enenitrile; (2E)-2-(4-chlorobenzenesulfonyl)-3-ethoxyprop-2-enenitrile
• Synonyms: 2-[(4-Chlorophenyl)sulphonyl]-3-ethoxyacrylonitrile; 2-[(4-chlorophenyl)sulfonyl]-3-ethoxyacrylonitrile

Database IDs

• CAS Number: 32083-27-5
• MDL Number: MFCD00067998
• PubChem SID: 162069447
• PubChem CID: 1810869

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.9805727
• LogD (pH = 7.4): 1.9805727
• Log P: 1.9805727
• Molar Refractivity: 66.0717 cm^3
• Polarizability: 25.91403 Å^3
• Polar Surface Area: 67.16 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful

Product Information

• Purity: 97%