4-(2-chloroethanesulfonyl)benzonitrile

• ChemBase ID: 286204
• Molecular Formular: C9H8ClNO2S
• Molecular Mass: 229.68332
• Monoisotopic Mass: 228.99642718
• SMILES: S(=O)(=O)(c1ccc(C#N)cc1)CCCl
• Canonical SMILES: ClCCS(=O)(=O)c1ccc(cc1)C#N
• InChI: InChI=1S/C9H8ClNO2S/c10-5-6-14(12,13)9-3-1-8(7-11)2-4-9/h1-4H,5-6H2
• InChIKey: ZDLOJWNTNFPUJU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-chloroethanesulfonyl)benzonitrile
• IUPAC Traditional name: 4-(2-chloroethanesulfonyl)benzonitrile
• Synonyms: 4-[(2-chloroethane)sulfonyl]benzonitrile

Database IDs

• MDL Number: MFCD12172340
• PubChem SID: 180671735
• PubChem CID: 19869523

CALCULATED PROPERTIES

• Acid pKa: 18.892183
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.4863296
• LogD (pH = 7.4): 1.4863296
• Log P: 1.4863296
• Molar Refractivity: 54.6299 cm^3
• Polarizability: 21.858252 Å^3
• Polar Surface Area: 57.93 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 116 - 118°C
• Hydrophobicity(logP): 0.819

Product Information

• Purity: 95%