3-(ethenesulfonyl)benzonitrile

• ChemBase ID: 242943
• Molecular Formular: C9H7NO2S
• Molecular Mass: 193.22238
• Monoisotopic Mass: 193.01974947
• SMILES: S(=O)(=O)(c1cc(C#N)ccc1)C=C
• Canonical SMILES: N#Cc1cccc(c1)S(=O)(=O)C=C
• InChI: InChI=1S/C9H7NO2S/c1-2-13(11,12)9-5-3-4-8(6-9)7-10/h2-6H,1H2
• InChIKey: ZTFLDUNTGJPMLI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(ethenesulfonyl)benzonitrile
• IUPAC Traditional name: 3-(ethenesulfonyl)benzonitrile
• Synonyms: 3-(ethenesulfonyl)benzonitrile

Database IDs

• MDL Number: MFCD22578553
• PubChem SID: 164298853
• PubChem CID: 71757123

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: 19.743406 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%