(2-cyanophenyl)methanesulfonamide

• ChemBase ID: 250843
• Molecular Formular: C8H8N2O2S
• Molecular Mass: 196.22632
• Monoisotopic Mass: 196.03064851
• SMILES: S(=O)(=O)(Cc1c(C#N)cccc1)N
• Canonical SMILES: N#Cc1ccccc1CS(=O)(=O)N
• InChI: InChI=1S/C8H8N2O2S/c9-5-7-3-1-2-4-8(7)6-13(10,11)12/h1-4H,6H2,(H2,10,11,12)
• InChIKey: JWFWNBJKHZPLAJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2-cyanophenyl)methanesulfonamide
• IUPAC Traditional name: (2-cyanophenyl)methanesulfonamide
• Synonyms: 1-(2-cyanophenyl)methanesulfonamide

Database IDs

• CAS Number: 27350-13-6
• MDL Number: MFCD07689449
• PubChem SID: 164306753
• PubChem CID: 7131561

CALCULATED PROPERTIES

• Acid pKa: 10.420431
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.19750439
• LogD (pH = 7.4): 0.19714212
• Log P: 0.197509
• Molar Refractivity: 48.5249 cm^3
• Polarizability: 19.339314 Å^3
• Polar Surface Area: 83.95 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 128 - 130°C
• Hydrophobicity(logP): -0.153

Product Information

• Purity: 95%