N-(4-aminophenyl)-3,4-difluorobenzene-1-sulfonamide hydrochloride

• ChemBase ID: 258365
• Molecular Formular: C12H11ClF2N2O2S
• Molecular Mass: 320.7427464
• Monoisotopic Mass: 320.01978272
• SMILES: S(=O)(=O)(c1cc(c(cc1)F)F)Nc1ccc(N)cc1.Cl
• Canonical SMILES: Nc1ccc(cc1)NS(=O)(=O)c1ccc(c(c1)F)F.Cl
• InChI: InChI=1S/C12H10F2N2O2S.ClH/c13-11-6-5-10(7-12(11)14)19(17,18)16-9-3-1-8(15)2-4-9;/h1-7,16H,15H2;1H
• InChIKey: ZGZCCURXDKIDNH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-aminophenyl)-3,4-difluorobenzene-1-sulfonamide hydrochloride
• IUPAC Traditional name: N-(4-aminophenyl)-3,4-difluorobenzenesulfonamide hydrochloride
• Synonyms: N-(4-aminophenyl)-3,4-difluorobenzenesulfonamide hydrochloride

Database IDs

• MDL Number: MFCD11857798
• PubChem SID: 164314275
• PubChem CID: 43810755

CALCULATED PROPERTIES

• Acid pKa: 8.264807
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.9043162
• LogD (pH = 7.4): 1.8683666
• Log P: 1.917389
• Molar Refractivity: 68.0234 cm^3
• Polarizability: 25.790861 Å^3
• Polar Surface Area: 72.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 230 - 232°C
• Hydrophobicity(logP): 1.977

Product Information

• Purity: 95%