pentafluorobenzene-1-sulfonamide

• ChemBase ID: 98367
• Molecular Formular: C6H2F5NO2S
• Molecular Mass: 247.142596
• Monoisotopic Mass: 246.97264041
• SMILES: Fc1c(c(c(c(c1F)F)F)F)S(=O)(=O)N
• Canonical SMILES: Fc1c(F)c(F)c(c(c1F)S(=O)(=O)N)F
• InChI: InChI=1S/C6H2F5NO2S/c7-1-2(8)4(10)6(15(12,13)14)5(11)3(1)9/h(H2,12,13,14)
• InChIKey: ZWVYQZBCSXCUOO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: pentafluorobenzene-1-sulfonamide
• IUPAC Traditional name: pentafluorobenzenesulfonamide
• Synonyms: Pentafluorobenzenesulphonamide

Database IDs

• MDL Number: MFCD02090183
• PubChem SID: 162084805
• PubChem CID: 2063927

CALCULATED PROPERTIES

• Acid pKa: 5.479855
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.0305732
• LogD (pH = 7.4): 0.38816884
• Log P: 1.2927862
• Molar Refractivity: 39.2979 cm^3
• Polarizability: 15.117104 Å^3
• Polar Surface Area: 60.16 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant