3-[(5-chloro-2-fluorophenyl)sulfamoyl]-4-methylbenzoic acid

• ChemBase ID: 263217
• Molecular Formular: C14H11ClFNO4S
• Molecular Mass: 343.7578432
• Monoisotopic Mass: 343.00813474
• SMILES: S(=O)(=O)(Nc1cc(ccc1F)Cl)c1cc(C(=O)O)ccc1C
• Canonical SMILES: Clc1ccc(c(c1)NS(=O)(=O)c1cc(ccc1C)C(=O)O)F
• InChI: InChI=1S/C14H11ClFNO4S/c1-8-2-3-9(14(18)19)6-13(8)22(20,21)17-12-7-10(15)4-5-11(12)16/h2-7,17H,1H3,(H,18,19)
• InChIKey: NIJSESWVGUMMLX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(5-chloro-2-fluorophenyl)sulfamoyl]-4-methylbenzoic acid
• IUPAC Traditional name: 3-[(5-chloro-2-fluorophenyl)sulfamoyl]-4-methylbenzoic acid
• Synonyms: 3-[(5-chloro-2-fluorophenyl)sulfamoyl]-4-methylbenzoic acid

Database IDs

• MDL Number: MFCD10595447
• PubChem SID: 164319127
• PubChem CID: 8823606

CALCULATED PROPERTIES

• Acid pKa: 3.9738274
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.8436383
• LogD (pH = 7.4): 0.1729896
• Log P: 3.378662
• Molar Refractivity: 80.2088 cm^3
• Polarizability: 30.998186 Å^3
• Polar Surface Area: 83.47 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 181 - 183°C
• Hydrophobicity(logP): 3.789

Product Information

• Purity: 95%