N-(2,4-difluorophenyl)propane-1-sulfonamide

• ChemBase ID: 65836
• Molecular Formular: C9H11F2NO2S
• Molecular Mass: 235.2509464
• Monoisotopic Mass: 235.04785604
• SMILES: c1(cc(c(cc1)NS(=O)(=O)CCC)F)F
• Canonical SMILES: CCCS(=O)(=O)Nc1ccc(cc1F)F
• InChI: InChI=1S/C9H11F2NO2S/c1-2-5-15(13,14)12-9-4-3-7(10)6-8(9)11/h3-4,6,12H,2,5H2,1H3
• InChIKey: YFZDPIXYOILDMJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2,4-difluorophenyl)propane-1-sulfonamide
• IUPAC Traditional name: N-(2,4-difluorophenyl)propane-1-sulfonamide
• Synonyms: N-(2,4-Difluorophenyl)propane-1-sulfonamide

Database IDs

• CAS Number: 918523-57-6
• MDL Number: MFCD08443711
• PubChem SID: 162031575
• PubChem CID: 53419004

CALCULATED PROPERTIES

• Acid pKa: 7.3257813
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.6576091
• LogD (pH = 7.4): 1.3786935
• Log P: 1.6633084
• Molar Refractivity: 52.5704 cm^3
• Polarizability: 20.676865 Å^3
• Polar Surface Area: 46.17 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 97%