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

• ChemBase ID: 7404
• Molecular Formular: C6H4ClF2NO2S
• Molecular Mass: 227.6162664
• Monoisotopic Mass: 226.96193349
• SMILES: c1(c(cc(c(c1)S(=O)(=O)N)Cl)F)F
• Canonical SMILES: Fc1cc(Cl)c(cc1F)S(=O)(=O)N
• InChI: InChI=1S/C6H4ClF2NO2S/c7-3-1-4(8)5(9)2-6(3)13(10,11)12/h1-2H,(H2,10,11,12)
• InChIKey: ISRYVAGBSSDMAR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 287172-64-9
• MDL Number: MFCD02091389
• PubChem SID: 160970711
• PubChem CID: 2773519

CALCULATED PROPERTIES

• Acid pKa: 7.937436
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.4673227
• LogD (pH = 7.4): 1.3722337
• Log P: 1.4687251
• Molar Refractivity: 43.4535 cm^3
• Polarizability: 17.27314 Å^3
• Polar Surface Area: 60.16 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false