N-[3-(chloromethyl)phenyl]methanesulfonamide

• ChemBase ID: 812418
• Molecular Formular: C8H10ClNO2S
• Molecular Mass: 219.6885
• Monoisotopic Mass: 219.01207725
• SMILES: CS(=O)(=O)Nc1cc(ccc1)CCl
• Canonical SMILES: ClCc1cccc(c1)NS(=O)(=O)C
• InChI: InChI=1S/C8H10ClNO2S/c1-13(11,12)10-8-4-2-3-7(5-8)6-9/h2-5,10H,6H2,1H3
• InChIKey: WLYKULGSHTZUOM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(chloromethyl)phenyl]methanesulfonamide
• IUPAC Traditional name: N-[3-(chloromethyl)phenyl]methanesulfonamide
• Synonyms: N-(3-CHLOROMETHYL-PHENYL)-METHANESULFONAMIDE

Database IDs

• CAS Number: 362529-31-5

CALCULATED PROPERTIES

• Acid pKa: 9.790713
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.9336074
• LogD (pH = 7.4): 0.9320657
• Log P: 0.93362707
• Molar Refractivity: 52.6081 cm^3
• Polarizability: 21.186033 Å^3
• Polar Surface Area: 46.17 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%