(2E)-3-(4-methoxybenzenesulfonyl)prop-2-enenitrile

• ChemBase ID: 797401
• Molecular Formular: C10H9NO3S
• Molecular Mass: 223.24836
• Monoisotopic Mass: 223.03031415
• SMILES: C(=C\C#N)/S(=O)(=O)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)S(=O)(=O)/C=C/C#N
• InChI: InChI=1S/C10H9NO3S/c1-14-9-3-5-10(6-4-9)15(12,13)8-2-7-11/h2-6,8H,1H3/b8-2+
• InChIKey: ASAZBZQZHGGIJI-KRXBUXKQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-3-(4-methoxybenzenesulfonyl)prop-2-enenitrile
• IUPAC Traditional name: (2E)-3-(4-methoxybenzenesulfonyl)prop-2-enenitrile
• Synonyms: (E)-3-((4-Methoxyphenyl)sulfonyl)acrylonitrile

Database IDs

• CAS Number: 64326-50-7

CALCULATED PROPERTIES

• Acid pKa: 16.564333
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.0389849
• LogD (pH = 7.4): 1.0389849
• Log P: 1.0389849
• Molar Refractivity: 56.3563 cm^3
• Polarizability: 22.140188 Å^3
• Polar Surface Area: 67.16 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%