3-(4-fluorobenzenesulfonamido)benzoic acid

• ChemBase ID: 116155
• Molecular Formular: C13H10FNO4S
• Molecular Mass: 295.2862032
• Monoisotopic Mass: 295.03145703
• SMILES: S(=O)(=O)(Nc1cc(C(=O)O)ccc1)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)S(=O)(=O)Nc1cccc(c1)C(=O)O
• InChI: InChI=1S/C13H10FNO4S/c14-10-4-6-12(7-5-10)20(18,19)15-11-3-1-2-9(8-11)13(16)17/h1-8,15H,(H,16,17)
• InChIKey: DQRNDEPUAOBYQO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-fluorobenzenesulfonamido)benzoic acid
• IUPAC Traditional name: 3-(4-fluorobenzenesulfonamido)benzoic acid
• Synonyms: 3-{[(4-fluorophenyl)sulfonyl]amino}benzoic acid

Database IDs

• MDL Number: MFCD07324173
• PubChem SID: 162101168
• PubChem CID: 4852058

CALCULATED PROPERTIES

• Log P: 2.261196
• Molar Refractivity: 70.3628 cm^3
• Polarizability: 27.299517 Å^3
• Polar Surface Area: 83.47 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 3.96587
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.7177993
• LogD (pH = 7.4): -0.99999624

PROPERTIES

Physical Property

• Partition Coefficient: 2.522

Product Information

• Purity: 95+%