2-chloro-N-[(4-methanesulfonylphenyl)methyl]acetamide

• ChemBase ID: 260654
• Molecular Formular: C10H12ClNO3S
• Molecular Mass: 261.72518
• Monoisotopic Mass: 261.02264193
• SMILES: S(=O)(=O)(c1ccc(CNC(=O)CCl)cc1)C
• Canonical SMILES: ClCC(=O)NCc1ccc(cc1)S(=O)(=O)C
• InChI: InChI=1S/C10H12ClNO3S/c1-16(14,15)9-4-2-8(3-5-9)7-12-10(13)6-11/h2-5H,6-7H2,1H3,(H,12,13)
• InChIKey: XWKKDTVGBFSBMU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-[(4-methanesulfonylphenyl)methyl]acetamide
• IUPAC Traditional name: 2-chloro-N-[(4-methanesulfonylphenyl)methyl]acetamide
• Synonyms: 2-chloro-N-[(4-methanesulfonylphenyl)methyl]acetamide

Database IDs

• MDL Number: MFCD16105517
• PubChem SID: 164316564
• PubChem CID: 50989322

CALCULATED PROPERTIES

• Acid pKa: 12.206951
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.29551312
• LogD (pH = 7.4): 0.2955072
• Log P: 0.2955132
• Molar Refractivity: 62.732 cm^3
• Polarizability: 24.943182 Å^3
• Polar Surface Area: 63.24 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 142 - 144°C
• Hydrophobicity(logP): -0.078

Product Information

• Purity: 95%