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

• ChemBase ID: 116154
• Molecular Formular: C13H10FNO4S
• Molecular Mass: 295.2862032
• Monoisotopic Mass: 295.03145703
• SMILES: S(=O)(=O)(c1c(C(=O)O)cccc1)Nc1ccc(F)cc1
• Canonical SMILES: Fc1ccc(cc1)NS(=O)(=O)c1ccccc1C(=O)O
• InChI: InChI=1S/C13H10FNO4S/c14-9-5-7-10(8-6-9)15-20(18,19)12-4-2-1-3-11(12)13(16)17/h1-8,15H,(H,16,17)
• InChIKey: KSVPTRFUYYNJLY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162107070
• PubChem CID: 56766303

CALCULATED PROPERTIES

• Acid pKa: 2.1548705
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.8662683
• LogD (pH = 7.4): -1.3574836
• Log P: 2.261196
• Molar Refractivity: 70.3628 cm^3
• Polarizability: 27.303932 Å^3
• Polar Surface Area: 83.47 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.483

Product Information

• Purity: 95+%