2-chloro-S-(4-chlorophenyl)-2-cyanoethane-1-sulfonamido

• ChemBase ID: 230686
• Molecular Formular: C9H8Cl2N2O2S
• Molecular Mass: 279.14302
• Monoisotopic Mass: 277.96835387
• SMILES: S(=O)(=O)(NCC(C#N)Cl)c1ccc(cc1)Cl
• Canonical SMILES: ClC(C#N)CNS(=O)(=O)c1ccc(cc1)Cl
• InChI: InChI=1S/C9H8Cl2N2O2S/c10-7-1-3-9(4-2-7)16(14,15)13-6-8(11)5-12/h1-4,8,13H,6H2
• InChIKey: UPRVAJNQWSDYRS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-S-(4-chlorophenyl)-2-cyanoethane-1-sulfonamido
• IUPAC Traditional name: 2-chloro-S-(4-chlorophenyl)-2-cyanoethanesulfonamido
• Synonyms: 4-Chloro-N-(2-chloro-2-cyano-ethyl)-benzenesulfonamide

Database IDs

• CAS Number: 17260-63-8
• MDL Number: MFCD00970625
• PubChem SID: 164286596
• PubChem CID: 574193

CALCULATED PROPERTIES

• Acid pKa: 9.124325
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.8192843
• LogD (pH = 7.4): 1.812192
• Log P: 1.8193756
• Molar Refractivity: 62.0699 cm^3
• Polarizability: 24.841394 Å^3
• Polar Surface Area: 69.96 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.597

Product Information

• Purity: 95%