(2E)-3-[(4-methylbenzenesulfonyl)oxy]-3-phenylprop-2-enenitrile

• ChemBase ID: 44050
• Molecular Formular: C16H13NO3S
• Molecular Mass: 299.34432
• Monoisotopic Mass: 299.06161428
• SMILES: S(=O)(=O)(O/C(=C/C#N)/c1ccccc1)c1ccc(cc1)C
• Canonical SMILES: N#C/C=C(\c1ccccc1)/OS(=O)(=O)c1ccc(cc1)C
• InChI: InChI=1S/C16H13NO3S/c1-13-7-9-15(10-8-13)21(18,19)20-16(11-12-17)14-5-3-2-4-6-14/h2-11H,1H3/b16-11+
• InChIKey: PEBOQXDGEBWWOM-LFIBNONCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-3-[(4-methylbenzenesulfonyl)oxy]-3-phenylprop-2-enenitrile
• IUPAC Traditional name: (2E)-3-[(4-methylbenzenesulfonyl)oxy]-3-phenylprop-2-enenitrile
• Synonyms: (E)-2-Cyano-1-phenylethenyl 4-methylbenzenesulfonate

Database IDs

• CAS Number: 237435-26-6
• MDL Number: MFCD12827816
• PubChem SID: 162048813
• PubChem CID: 10637876

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.6409676
• LogD (pH = 7.4): 3.6409676
• Log P: 3.6409676
• Molar Refractivity: 81.8742 cm^3
• Polarizability: 31.694973 Å^3
• Polar Surface Area: 67.16 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 87 - 89 °C; 87-89°C

Safety Information

• Storage Condition: Store under N2
• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%