2-(4-fluorobenzenesulfonamido)benzoic acid

• ChemBase ID: 114859
• Molecular Formular: C13H10FNO4S
• Molecular Mass: 295.2862032
• Monoisotopic Mass: 295.03145703
• SMILES: S(=O)(=O)(Nc1c(C(=O)O)cccc1)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)S(=O)(=O)Nc1ccccc1C(=O)O
• InChI: InChI=1S/C13H10FNO4S/c14-9-5-7-10(8-6-9)20(18,19)15-12-4-2-1-3-11(12)13(16)17/h1-8,15H,(H,16,17)
• InChIKey: YPVRMONLTQLVQE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-fluorobenzenesulfonamido)benzoic acid
• IUPAC Traditional name: 2-(4-fluorobenzenesulfonamido)benzoic acid
• Synonyms: 2-{[(4-fluorophenyl)sulfonyl]amino}benzoic acid; 2-(4-Fluoro-benzenesulfonylamino)-benzoic acid

Database IDs

• CAS Number: 51012-30-7
• MDL Number: MFCD00114880
• PubChem SID: 162101327
• PubChem CID: 39853

CALCULATED PROPERTIES

• Acid pKa: 4.0336747
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.78353894
• LogD (pH = 7.4): -0.9376115
• Log P: 2.261196
• Molar Refractivity: 70.3628 cm^3
• Polarizability: 27.301113 Å^3
• Polar Surface Area: 83.47 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 165 - 167°C
• Partition Coefficient: 2.483
• Hydrophobicity(logP): 3.477

Product Information

• Purity: 95%; 95+%