4-[(2-fluorophenyl)sulfamoyl]benzoic acid

• ChemBase ID: 228440
• Molecular Formular: C13H10FNO4S
• Molecular Mass: 295.2862032
• Monoisotopic Mass: 295.03145703
• SMILES: S(=O)(=O)(Nc1c(F)cccc1)c1ccc(C(=O)O)cc1
• Canonical SMILES: Fc1ccccc1NS(=O)(=O)c1ccc(cc1)C(=O)O
• InChI: InChI=1S/C13H10FNO4S/c14-11-3-1-2-4-12(11)15-20(18,19)10-7-5-9(6-8-10)13(16)17/h1-8,15H,(H,16,17)
• InChIKey: PLWRKCDZYZMOOK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(2-fluorophenyl)sulfamoyl]benzoic acid
• IUPAC Traditional name: 4-[(2-fluorophenyl)sulfamoyl]benzoic acid
• Synonyms: 4-(2-Fluoro-phenylsulfamoyl)-benzoic acid

Database IDs

• MDL Number: MFCD03152466
• PubChem SID: 164284350
• PubChem CID: 2345107

CALCULATED PROPERTIES

• Acid pKa: 3.5281563
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.29635155
• LogD (pH = 7.4): -1.1279113
• Log P: 2.261196
• Molar Refractivity: 70.3628 cm^3
• Polarizability: 27.302055 Å^3
• Polar Surface Area: 83.47 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 266 - 268°C
• Hydrophobicity(logP): 2.553

Product Information

• Purity: 95%