N-[4-(2-chloroacetyl)phenyl]methanesulfonamide

• ChemBase ID: 58916
• Molecular Formular: C9H10ClNO3S
• Molecular Mass: 247.6986
• Monoisotopic Mass: 247.00699187
• SMILES: c1(ccc(cc1)C(=O)CCl)NS(=O)(=O)C
• Canonical SMILES: ClCC(=O)c1ccc(cc1)NS(=O)(=O)C
• InChI: InChI=1S/C9H10ClNO3S/c1-15(13,14)11-8-4-2-7(3-5-8)9(12)6-10/h2-5,11H,6H2,1H3
• InChIKey: DRQKKEYKSSAVTO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[4-(2-chloroacetyl)phenyl]methanesulfonamide
• IUPAC Traditional name: N-[4-(2-chloroacetyl)phenyl]methanesulfonamide
• Synonyms: N-[4-(2-Chloroacetyl)phenyl]methanesulfonamide

Database IDs

• CAS Number: 64488-52-4
• MDL Number: MFCD00144999
• PubChem SID: 162063679
• PubChem CID: 116629

CALCULATED PROPERTIES

• Acid pKa: 8.750659
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.44116035
• LogD (pH = 7.4): 0.42462936
• Log P: 0.44137633
• Molar Refractivity: 57.8972 cm^3
• Polarizability: 23.131107 Å^3
• Polar Surface Area: 63.24 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 155 - 158°C
• Hydrophobicity(logP): 0.86

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%