2-chloro-N-(5-methanesulfonyl-2-methylphenyl)acetamide

• ChemBase ID: 260531
• Molecular Formular: C10H12ClNO3S
• Molecular Mass: 261.72518
• Monoisotopic Mass: 261.02264193
• SMILES: S(=O)(=O)(c1cc(NC(=O)CCl)c(cc1)C)C
• Canonical SMILES: ClCC(=O)Nc1cc(ccc1C)S(=O)(=O)C
• InChI: InChI=1S/C10H12ClNO3S/c1-7-3-4-8(16(2,14)15)5-9(7)12-10(13)6-11/h3-5H,6H2,1-2H3,(H,12,13)
• InChIKey: YOFAEJCCMDDTLI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-(5-methanesulfonyl-2-methylphenyl)acetamide
• IUPAC Traditional name: 2-chloro-N-(5-methanesulfonyl-2-methylphenyl)acetamide
• Synonyms: 2-chloro-N-(5-methanesulfonyl-2-methylphenyl)acetamide

Database IDs

• MDL Number: MFCD11644019
• PubChem SID: 164316441
• PubChem CID: 22273464

CALCULATED PROPERTIES

• Acid pKa: 13.086531
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.1020299
• LogD (pH = 7.4): 1.1020291
• Log P: 1.1020299
• Molar Refractivity: 64.719 cm^3
• Polarizability: 24.8634 Å^3
• Polar Surface Area: 63.24 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.626

Product Information

• Purity: 95%