2-chloro-N-(3-methanesulfonylphenyl)acetamide

• ChemBase ID: 251666
• Molecular Formular: C9H10ClNO3S
• Molecular Mass: 247.6986
• Monoisotopic Mass: 247.00699187
• SMILES: S(=O)(=O)(c1cc(NC(=O)CCl)ccc1)C
• Canonical SMILES: ClCC(=O)Nc1cccc(c1)S(=O)(=O)C
• InChI: InChI=1S/C9H10ClNO3S/c1-15(13,14)8-4-2-3-7(5-8)11-9(12)6-10/h2-5H,6H2,1H3,(H,11,12)
• InChIKey: DESZRBKDEHWJOV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-(3-methanesulfonylphenyl)acetamide
• IUPAC Traditional name: 2-chloro-N-(3-methanesulfonylphenyl)acetamide
• Synonyms: 2-chloro-N-[3-(methylsulfonyl)phenyl]acetamide

Database IDs

• MDL Number: MFCD08261057
• PubChem SID: 164307576
• PubChem CID: 9533927

CALCULATED PROPERTIES

• Acid pKa: 12.992698
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.5886085
• LogD (pH = 7.4): 0.5886075
• Log P: 0.58860856
• Molar Refractivity: 59.6778 cm^3
• Polarizability: 23.11157 Å^3
• Polar Surface Area: 63.24 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 104 - 106°C
• Hydrophobicity(logP): 0.777

Product Information

• Purity: 95%