4-(4-fluorobenzenesulfonamido)benzoic acid

• ChemBase ID: 228712
• Molecular Formular: C13H10FNO4S
• Molecular Mass: 295.2862032
• Monoisotopic Mass: 295.03145703
• SMILES: S(=O)(=O)(Nc1ccc(C(=O)O)cc1)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)S(=O)(=O)Nc1ccc(cc1)C(=O)O
• InChI: InChI=1S/C13H10FNO4S/c14-10-3-7-12(8-4-10)20(18,19)15-11-5-1-9(2-6-11)13(16)17/h1-8,15H,(H,16,17)
• InChIKey: JZAGNXODGTUSSL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-fluorobenzenesulfonamido)benzoic acid
• IUPAC Traditional name: 4-(4-fluorobenzenesulfonamido)benzoic acid
• Synonyms: 4-(4-Fluoro-benzenesulfonylamino)-benzoic acid

Database IDs

• MDL Number: MFCD00598811
• PubChem SID: 164284622
• PubChem CID: 863492

CALCULATED PROPERTIES

• Acid pKa: 4.489715
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.2111298
• LogD (pH = 7.4): -0.609857
• Log P: 2.261196
• Molar Refractivity: 70.3628 cm^3
• Polarizability: 27.299063 Å^3
• Polar Surface Area: 83.47 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 240 - 242°C
• Hydrophobicity(logP): 2.847

Product Information

• Purity: 95%