5-{[5-chloro-2-(methoxycarbonyl)phenyl]sulfamoyl}-2-fluorobenzoic acid

• ChemBase ID: 271850
• Molecular Formular: C15H11ClFNO6S
• Molecular Mass: 387.7673432
• Monoisotopic Mass: 386.99796398
• SMILES: S(=O)(=O)(Nc1c(C(=O)OC)ccc(c1)Cl)c1cc(C(=O)O)c(cc1)F
• Canonical SMILES: COC(=O)c1ccc(cc1NS(=O)(=O)c1ccc(c(c1)C(=O)O)F)Cl
• InChI: InChI=1S/C15H11ClFNO6S/c1-24-15(21)10-4-2-8(16)6-13(10)18-25(22,23)9-3-5-12(17)11(7-9)14(19)20/h2-7,18H,1H3,(H,19,20)
• InChIKey: NBLYCZDIKQMPOT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{[5-chloro-2-(methoxycarbonyl)phenyl]sulfamoyl}-2-fluorobenzoic acid
• IUPAC Traditional name: 5-{[5-chloro-2-(methoxycarbonyl)phenyl]sulfamoyl}-2-fluorobenzoic acid
• Synonyms: 5-{[5-chloro-2-(methoxycarbonyl)phenyl]sulfamoyl}-2-fluorobenzoic acid

Database IDs

• MDL Number: MFCD10582722
• PubChem SID: 164327760
• PubChem CID: 25482058

CALCULATED PROPERTIES

• Acid pKa: 2.9598954
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.3590519
• LogD (pH = 7.4): -1.0283206
• Log P: 2.8687177
• Molar Refractivity: 87.1929 cm^3
• Polarizability: 33.78894 Å^3
• Polar Surface Area: 109.77 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 189 - 191°C
• Hydrophobicity(logP): 3.444

Product Information

• Purity: 95%