2-chloro-N-(4-difluoromethanesulfonylphenyl)acetamide

• ChemBase ID: 252347
• Molecular Formular: C9H8ClF2NO3S
• Molecular Mass: 283.6795264
• Monoisotopic Mass: 282.98814824
• SMILES: S(=O)(=O)(C(F)F)c1ccc(NC(=O)CCl)cc1
• Canonical SMILES: ClCC(=O)Nc1ccc(cc1)S(=O)(=O)C(F)F
• InChI: InChI=1S/C9H8ClF2NO3S/c10-5-8(14)13-6-1-3-7(4-2-6)17(15,16)9(11)12/h1-4,9H,5H2,(H,13,14)
• InChIKey: HNWHTAQDCJZYMT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-(4-difluoromethanesulfonylphenyl)acetamide
• IUPAC Traditional name: 2-chloro-N-(4-difluoromethanesulfonylphenyl)acetamide
• Synonyms: 2-chloro-N-{4-[(difluoromethyl)sulfonyl]phenyl}acetamide

Database IDs

• MDL Number: MFCD09383940
• PubChem SID: 164308257
• PubChem CID: 16227177

CALCULATED PROPERTIES

• Acid pKa: 12.632843
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.1871698
• LogD (pH = 7.4): 2.1871674
• Log P: 2.1871698
• Molar Refractivity: 59.459 cm^3
• Polarizability: 22.822884 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%