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

• ChemBase ID: 242734
• Molecular Formular: C10H12ClNO3S
• Molecular Mass: 261.72518
• Monoisotopic Mass: 261.02264193
• SMILES: S(=O)(=O)(Nc1ccc(C(=O)C(Cl)C)cc1)C
• Canonical SMILES: O=C(c1ccc(cc1)NS(=O)(=O)C)C(Cl)C
• InChI: InChI=1S/C10H12ClNO3S/c1-7(11)10(13)8-3-5-9(6-4-8)12-16(2,14)15/h3-7,12H,1-2H3
• InChIKey: LNPMCGDYEVGLRO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06372772
• PubChem SID: 164298644
• PubChem CID: 4961676

CALCULATED PROPERTIES

• Acid pKa: 8.737331
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.0099179
• LogD (pH = 7.4): 0.9928846
• Log P: 1.0101405
• Molar Refractivity: 62.3911 cm^3
• Polarizability: 24.955795 Å^3
• Polar Surface Area: 63.24 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 189 - 192°C
• Hydrophobicity(logP): 1.389

Product Information

• Purity: 95%