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

• ChemBase ID: 240442
• Molecular Formular: C12H10F2N2O2S
• Molecular Mass: 284.2818064
• Monoisotopic Mass: 284.04310501
• SMILES: S(=O)(=O)(c1cc(c(cc1)F)F)Nc1ccc(N)cc1
• Canonical SMILES: Nc1ccc(cc1)NS(=O)(=O)c1ccc(c(c1)F)F
• InChI: InChI=1S/C12H10F2N2O2S/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
• InChIKey: YUDDAGJPUYPYKL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06363492
• PubChem SID: 164296352
• PubChem CID: 2554585

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

• Hydrophobicity(logP): 1.977

Product Information

• Purity: 95%