5-[(2-fluorophenyl)sulfamoyl]-2,3-dimethoxybenzoic acid

• ChemBase ID: 228577
• Molecular Formular: C15H14FNO6S
• Molecular Mass: 355.3381632
• Monoisotopic Mass: 355.05258639
• SMILES: S(=O)(=O)(c1cc(c(c(c1)OC)OC)C(=O)O)Nc1c(F)cccc1
• Canonical SMILES: COc1c(OC)cc(cc1C(=O)O)S(=O)(=O)Nc1ccccc1F
• InChI: InChI=1S/C15H14FNO6S/c1-22-13-8-9(7-10(15(18)19)14(13)23-2)24(20,21)17-12-6-4-3-5-11(12)16/h3-8,17H,1-2H3,(H,18,19)
• InChIKey: UGWBWWQLGYGIJU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(2-fluorophenyl)sulfamoyl]-2,3-dimethoxybenzoic acid
• IUPAC Traditional name: 5-[(2-fluorophenyl)sulfamoyl]-2,3-dimethoxybenzoic acid
• Synonyms: 5-(2-Fluoro-phenylsulfamoyl)-2,3-dimethoxy-benzoic acid

Database IDs

• MDL Number: MFCD02712081
• PubChem SID: 164284487
• PubChem CID: 2329743

CALCULATED PROPERTIES

• Acid pKa: 3.1372848
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.39046472
• LogD (pH = 7.4): -1.5370228
• Log P: 1.9458535
• Molar Refractivity: 83.2892 cm^3
• Polarizability: 32.42077 Å^3
• Polar Surface Area: 101.93 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.788

Product Information

• Purity: 95%