N-[4-(chloromethyl)phenyl]methanesulfonamide

• ChemBase ID: 273019
• Molecular Formular: C8H10ClNO2S
• Molecular Mass: 219.6885
• Monoisotopic Mass: 219.01207725
• SMILES: S(=O)(=O)(Nc1ccc(cc1)CCl)C
• Canonical SMILES: ClCc1ccc(cc1)NS(=O)(=O)C
• InChI: InChI=1S/C8H10ClNO2S/c1-13(11,12)10-8-4-2-7(6-9)3-5-8/h2-5,10H,6H2,1H3
• InChIKey: BLURUCQOSCUCGV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[4-(chloromethyl)phenyl]methanesulfonamide
• IUPAC Traditional name: N-[4-(chloromethyl)phenyl]methanesulfonamide
• Synonyms: N-[4-(chloromethyl)phenyl]methanesulfonamide

Database IDs

• MDL Number: MFCD10695805
• PubChem SID: 164328929
• PubChem CID: 21804834

CALCULATED PROPERTIES

• Acid pKa: 9.893235
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.9336115
• LogD (pH = 7.4): 0.93239343
• Log P: 0.93362707
• Molar Refractivity: 52.6081 cm^3
• Polarizability: 21.185995 Å^3
• Polar Surface Area: 46.17 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 107 - 109°C
• Hydrophobicity(logP): 1.513

Product Information

• Purity: 95%