4-amino-N-(3-fluorophenyl)benzene-1-sulfonamide

• ChemBase ID: 258929
• Molecular Formular: C12H11FN2O2S
• Molecular Mass: 266.2913432
• Monoisotopic Mass: 266.05252682
• SMILES: S(=O)(=O)(Nc1cc(F)ccc1)c1ccc(N)cc1
• Canonical SMILES: Nc1ccc(cc1)S(=O)(=O)Nc1cccc(c1)F
• InChI: InChI=1S/C12H11FN2O2S/c13-9-2-1-3-11(8-9)15-18(16,17)12-6-4-10(14)5-7-12/h1-8,15H,14H2
• InChIKey: CXENRUGJGUFZLE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-amino-N-(3-fluorophenyl)benzene-1-sulfonamide
• IUPAC Traditional name: 4-amino-N-(3-fluorophenyl)benzenesulfonamide
• Synonyms: 4-amino-N-(3-fluorophenyl)benzene-1-sulfonamide

Database IDs

• CAS Number: 1494-84-4
• MDL Number: MFCD01016101
• PubChem SID: 164314839
• PubChem CID: 16782148

CALCULATED PROPERTIES

• Polarizability: 26.030523 Å^3
• Polar Surface Area: 72.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 8.215558
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.7737762
• LogD (pH = 7.4): 1.7203966
• Log P: 1.774687
• Molar Refractivity: 67.807 cm^3

PROPERTIES

Physical Property

• Melting Point: 168 - 170°C
• Hydrophobicity(logP): 2.042

Product Information

• Purity: 95%