2-chloro-N-(4-methanesulfonylphenyl)acetamide

• ChemBase ID: 252339
• Molecular Formular: C9H10ClNO3S
• Molecular Mass: 247.6986
• Monoisotopic Mass: 247.00699187
• SMILES: S(=O)(=O)(c1ccc(NC(=O)CCl)cc1)C
• Canonical SMILES: ClCC(=O)Nc1ccc(cc1)S(=O)(=O)C
• InChI: InChI=1S/C9H10ClNO3S/c1-15(13,14)8-4-2-7(3-5-8)11-9(12)6-10/h2-5H,6H2,1H3,(H,11,12)
• InChIKey: HNTBRCDGAKVWJX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06409118
• PubChem SID: 164308249
• PubChem CID: 16227173

CALCULATED PROPERTIES

• Acid pKa: 12.729034
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.5886085
• LogD (pH = 7.4): 0.5886066
• Log P: 0.58860856
• Molar Refractivity: 59.6778 cm^3
• Polarizability: 23.11143 Å^3
• Polar Surface Area: 63.24 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 159 - 161°C
• Hydrophobicity(logP): 0.777

Product Information

• Purity: 95%