5-chloro-2,4-difluorobenzene-1-sulfonamide

• ChemBase ID: 7044
• Molecular Formular: C6H4ClF2NO2S
• Molecular Mass: 227.6162664
• Monoisotopic Mass: 226.96193349
• SMILES: c1(c(cc(c(c1)F)S(=O)(=O)N)Cl)F
• Canonical SMILES: Fc1cc(F)c(cc1S(=O)(=O)N)Cl
• InChI: InChI=1S/C6H4ClF2NO2S/c7-3-1-6(13(10,11)12)5(9)2-4(3)8/h1-2H,(H2,10,11,12)
• InChIKey: AFQLECSPAAMBPQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-2,4-difluorobenzene-1-sulfonamide
• IUPAC Traditional name: 5-chloro-2,4-difluorobenzenesulfonamide
• Synonyms: 5-Chloro-2,4-difluorobenzenesulfonamide; 5-Chloro-2,4-difluorobenzenesulphonamide 97%

Database IDs

• CAS Number: 13656-56-9
• MDL Number: MFCD01940427
• PubChem SID: 160970351
• PubChem CID: 2773522

CALCULATED PROPERTIES

• Acid pKa: 7.6640606
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.466098
• LogD (pH = 7.4): 1.3061175
• Log P: 1.4687251
• Molar Refractivity: 43.4535 cm^3
• Polarizability: 17.273212 Å^3
• Polar Surface Area: 60.16 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant
• TSCA Listed: false