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

• ChemBase ID: 244234
• Molecular Formular: C10H12ClNO3S
• Molecular Mass: 261.72518
• Monoisotopic Mass: 261.02264193
• SMILES: S(=O)(=O)(N(c1ccc(C(=O)CCl)cc1)C)C
• Canonical SMILES: ClCC(=O)c1ccc(cc1)N(S(=O)(=O)C)C
• InChI: InChI=1S/C10H12ClNO3S/c1-12(16(2,14)15)9-5-3-8(4-6-9)10(13)7-11/h3-6H,7H2,1-2H3
• InChIKey: SJHKTPIFTYDPOD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06380326
• PubChem SID: 164300144
• PubChem CID: 2466744

CALCULATED PROPERTIES

• Acid pKa: 15.583092
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.6650524
• LogD (pH = 7.4): 0.6650524
• Log P: 0.6650524
• Molar Refractivity: 62.7939 cm^3
• Polarizability: 24.954294 Å^3
• Polar Surface Area: 54.45 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 75 - 77°C
• Hydrophobicity(logP): 0.88

Product Information

• Purity: 95%