3-ethoxy-2-(naphthalene-2-sulfonyl)prop-2-enenitrile

• ChemBase ID: 82373
• Molecular Formular: C15H13NO3S
• Molecular Mass: 287.33362
• Monoisotopic Mass: 287.06161428
• SMILES: S(=O)(=O)(c1cc2ccccc2cc1)/C(=C/OCC)/C#N
• Canonical SMILES: CCO/C=C(/S(=O)(=O)c1ccc2c(c1)cccc2)\C#N
• InChI: InChI=1S/C15H13NO3S/c1-2-19-11-15(10-16)20(17,18)14-8-7-12-5-3-4-6-13(12)9-14/h3-9,11H,2H2,1H3
• InChIKey: DARPYRSDRJYGIF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-ethoxy-2-(naphthalene-2-sulfonyl)prop-2-enenitrile
• IUPAC Traditional name: 3-ethoxy-2-(naphthalene-2-sulfonyl)prop-2-enenitrile
• Synonyms: 3-Ethoxy-2-[(naphth-2-yl)sulphonyl]prop-2-enenitrile; 3-Ethoxy-2-[(naphth-2-yl)sulphonyl]acrylonitrile

Database IDs

• CAS Number: 32083-61-7
• MDL Number: MFCD00067880
• PubChem SID: 162069492
• PubChem CID: 2778445

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.3660047
• LogD (pH = 7.4): 2.3660047
• Log P: 2.3660047
• Molar Refractivity: 77.7171 cm^3
• Polarizability: 31.46745 Å^3
• Polar Surface Area: 67.16 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Toxic