4-(ethenesulfonyl)benzonitrile

• ChemBase ID: 286212
• Molecular Formular: C9H7NO2S
• Molecular Mass: 193.22238
• Monoisotopic Mass: 193.01974947
• SMILES: S(=O)(=O)(c1ccc(C#N)cc1)C=C
• Canonical SMILES: C=CS(=O)(=O)c1ccc(cc1)C#N
• InChI: InChI=1S/C9H7NO2S/c1-2-13(11,12)9-5-3-8(7-10)4-6-9/h2-6H,1H2
• InChIKey: WOZYEFAAGSUPPO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(ethenesulfonyl)benzonitrile
• IUPAC Traditional name: 4-(ethenesulfonyl)benzonitrile
• Synonyms: 4-(ethenesulfonyl)benzonitrile

Database IDs

• MDL Number: MFCD12172378
• PubChem SID: 180671743
• PubChem CID: 23466485

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.4019984
• LogD (pH = 7.4): 1.4019984
• Log P: 1.4019984
• Molar Refractivity: 49.3198 cm^3
• Polarizability: 19.743614 Å^3
• Polar Surface Area: 57.93 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.471

Product Information

• Purity: 95%