(2E)-2-(benzenesulfonyl)-3-(4-chlorophenyl)prop-2-enenitrile

• ChemBase ID: 42451
• Molecular Formular: C15H10ClNO2S
• Molecular Mass: 303.7634
• Monoisotopic Mass: 303.01207725
• SMILES: c1cc(ccc1Cl)/C=C(/S(=O)(=O)c1ccccc1)\C#N
• Canonical SMILES: N#C/C(=C\c1ccc(cc1)Cl)/S(=O)(=O)c1ccccc1
• InChI: InChI=1S/C15H10ClNO2S/c16-13-8-6-12(7-9-13)10-15(11-17)20(18,19)14-4-2-1-3-5-14/h1-10H/b15-10+
• InChIKey: XXQWGNZCCQXAFY-XNTDXEJSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-2-(benzenesulfonyl)-3-(4-chlorophenyl)prop-2-enenitrile
• IUPAC Traditional name: (2E)-2-(benzenesulfonyl)-3-(4-chlorophenyl)prop-2-enenitrile
• Synonyms: 3-(4-Chlorophenyl)-2-(phenylsulfonyl)acrylonitrile

Database IDs

• CAS Number: 50709-88-1; 129200-98-2
• MDL Number: MFCD03425821
• PubChem SID: 162047214
• PubChem CID: 738115

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.7044888
• LogD (pH = 7.4): 3.7044888
• Log P: 3.7044888
• Molar Refractivity: 80.3627 cm^3
• Polarizability: 31.120834 Å^3
• Polar Surface Area: 57.93 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 152 - 154 °C; 152-154°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%