2-chloro-N-(2-methanesulfonylphenyl)propanamide

• ChemBase ID: 253892
• Molecular Formular: C10H12ClNO3S
• Molecular Mass: 261.72518
• Monoisotopic Mass: 261.02264193
• SMILES: S(=O)(=O)(c1c(NC(=O)C(Cl)C)cccc1)C
• Canonical SMILES: O=C(C(Cl)C)Nc1ccccc1S(=O)(=O)C
• InChI: InChI=1S/C10H12ClNO3S/c1-7(11)10(13)12-8-5-3-4-6-9(8)16(2,14)15/h3-7H,1-2H3,(H,12,13)
• InChIKey: ZHLXYSXKTSDKBH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-(2-methanesulfonylphenyl)propanamide
• IUPAC Traditional name: 2-chloro-N-(2-methanesulfonylphenyl)propanamide
• Synonyms: 2-chloro-N-(2-methanesulfonylphenyl)propanamide

Database IDs

• MDL Number: MFCD11643910
• PubChem SID: 164309802
• PubChem CID: 43244634

CALCULATED PROPERTIES

• Acid pKa: 11.498181
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.8073723
• LogD (pH = 7.4): 1.8073399
• Log P: 1.8073728
• Molar Refractivity: 64.1717 cm^3
• Polarizability: 24.938257 Å^3
• Polar Surface Area: 63.24 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.306

Product Information

• Purity: 95%