2-chloro-N-(2-chloro-5-methanesulfonylphenyl)acetamide

• ChemBase ID: 233096
• Molecular Formular: C9H9Cl2NO3S
• Molecular Mass: 282.14366
• Monoisotopic Mass: 280.96801951
• SMILES: S(=O)(=O)(c1cc(NC(=O)CCl)c(cc1)Cl)C
• Canonical SMILES: ClCC(=O)Nc1cc(ccc1Cl)S(=O)(=O)C
• InChI: InChI=1S/C9H9Cl2NO3S/c1-16(14,15)6-2-3-7(11)8(4-6)12-9(13)5-10/h2-4H,5H2,1H3,(H,12,13)
• InChIKey: QDGLPAWGHCOJBG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-(2-chloro-5-methanesulfonylphenyl)acetamide
• IUPAC Traditional name: 2-chloro-N-(2-chloro-5-methanesulfonylphenyl)acetamide
• Synonyms: 2-chloro-N-[2-chloro-5-(methylsulfonyl)phenyl]acetamide

Database IDs

• MDL Number: MFCD06364986
• PubChem SID: 164289006
• PubChem CID: 2566083

CALCULATED PROPERTIES

• Acid pKa: 11.952143
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.1926531
• LogD (pH = 7.4): 1.1926416
• Log P: 1.1926532
• Molar Refractivity: 64.4826 cm^3
• Polarizability: 25.08215 Å^3
• Polar Surface Area: 63.24 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 148 - 149°C
• Hydrophobicity(logP): 0.768

Product Information

• Purity: 95%