2-chloro-N-(2-difluoromethanesulfonylphenyl)acetamide

• ChemBase ID: 252348
• Molecular Formular: C9H8ClF2NO3S
• Molecular Mass: 283.6795264
• Monoisotopic Mass: 282.98814824
• SMILES: S(=O)(=O)(c1c(NC(=O)CCl)cccc1)C(F)F
• Canonical SMILES: ClCC(=O)Nc1ccccc1S(=O)(=O)C(F)F
• InChI: InChI=1S/C9H8ClF2NO3S/c10-5-8(14)13-6-3-1-2-4-7(6)17(15,16)9(11)12/h1-4,9H,5H2,(H,13,14)
• InChIKey: ZYRPHAUIURJULC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-(2-difluoromethanesulfonylphenyl)acetamide
• IUPAC Traditional name: 2-chloro-N-(2-difluoromethanesulfonylphenyl)acetamide
• Synonyms: 2-chloro-N-{2-[(difluoromethyl)sulfonyl]phenyl}acetamide

Database IDs

• MDL Number: MFCD09376371
• PubChem SID: 164308258
• PubChem CID: 16227178

CALCULATED PROPERTIES

• Acid pKa: 11.481753
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.8371694
• LogD (pH = 7.4): 2.8371356
• Log P: 2.83717
• Molar Refractivity: 59.459 cm^3
• Polarizability: 22.824907 Å^3
• Polar Surface Area: 63.24 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.723

Product Information

• Purity: 95%