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

• ChemBase ID: 241899
• Molecular Formular: C9H9ClFNO3S
• Molecular Mass: 265.6890632
• Monoisotopic Mass: 264.99757005
• SMILES: S(=O)(=O)(c1cc(NC(=O)CCl)c(cc1)F)C
• Canonical SMILES: ClCC(=O)Nc1cc(ccc1F)S(=O)(=O)C
• InChI: InChI=1S/C9H9ClFNO3S/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: YMXIBLOXIWMPHD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-(2-fluoro-5-methanesulfonylphenyl)acetamide
• IUPAC Traditional name: 2-chloro-N-(2-fluoro-5-methanesulfonylphenyl)acetamide
• Synonyms: 2-chloro-N-(2-fluoro-5-methanesulfonylphenyl)acetamide

Database IDs

• MDL Number: MFCD12124247
• PubChem SID: 164297809
• PubChem CID: 43699343

CALCULATED PROPERTIES

• Acid pKa: 11.32108
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.73130983
• LogD (pH = 7.4): 0.731261
• Log P: 0.7313105
• Molar Refractivity: 59.8942 cm^3
• Polarizability: 22.913162 Å^3
• Polar Surface Area: 63.24 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 126 - 128°C
• Hydrophobicity(logP): 0.448

Product Information

• Purity: 95%