N-(3-cyanophenyl)methanesulfonamide

• ChemBase ID: 253210
• Molecular Formular: C8H8N2O2S
• Molecular Mass: 196.22632
• Monoisotopic Mass: 196.03064851
• SMILES: S(=O)(=O)(Nc1cc(C#N)ccc1)C
• Canonical SMILES: N#Cc1cccc(c1)NS(=O)(=O)C
• InChI: InChI=1S/C8H8N2O2S/c1-13(11,12)10-8-4-2-3-7(5-8)6-9/h2-5,10H,1H3
• InChIKey: CNTYWEJSOJXQKO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-cyanophenyl)methanesulfonamide
• IUPAC Traditional name: N-(3-cyanophenyl)methanesulfonamide
• Synonyms: N-(3-cyanophenyl)methanesulfonamide

Database IDs

• CAS Number: 50790-30-2
• MDL Number: MFCD00116199
• PubChem SID: 164309120
• PubChem CID: 3696153

CALCULATED PROPERTIES

• Acid pKa: 9.215517
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.20240712
• LogD (pH = 7.4): 0.19664668
• Log P: 0.20248118
• Molar Refractivity: 48.4628 cm^3
• Polarizability: 19.337137 Å^3
• Polar Surface Area: 69.96 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 154 - 156°C
• Hydrophobicity(logP): 0.839

Product Information

• Purity: 95%