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

• ChemBase ID: 251667
• Molecular Formular: C9H10ClNO3S
• Molecular Mass: 247.6986
• Monoisotopic Mass: 247.00699187
• SMILES: S(=O)(=O)(c1c(NC(=O)CCl)cccc1)C
• Canonical SMILES: ClCC(=O)Nc1ccccc1S(=O)(=O)C
• InChI: InChI=1S/C9H10ClNO3S/c1-15(13,14)8-5-3-2-4-7(8)11-9(12)6-10/h2-5H,6H2,1H3,(H,11,12)
• InChIKey: BTWKDNCQOZHSLW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD08444147
• PubChem SID: 164307577
• PubChem CID: 16226946

CALCULATED PROPERTIES

• Acid pKa: 11.578785
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.2386082
• LogD (pH = 7.4): 1.2385812
• Log P: 1.2386085
• Molar Refractivity: 59.6778 cm^3
• Polarizability: 23.113562 Å^3
• Polar Surface Area: 63.24 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 118 - 120°C
• Hydrophobicity(logP): 0.777

Product Information

• Purity: 95%