2-ethoxy-3-fluoro-5-sulfamoylbenzoic acid

• ChemBase ID: 285588
• Molecular Formular: C9H10FNO5S
• Molecular Mass: 263.2428032
• Monoisotopic Mass: 263.02637165
• SMILES: S(=O)(=O)(c1cc(c(c(c1)F)OCC)C(=O)O)N
• Canonical SMILES: CCOc1c(F)cc(cc1C(=O)O)S(=O)(=O)N
• InChI: InChI=1S/C9H10FNO5S/c1-2-16-8-6(9(12)13)3-5(4-7(8)10)17(11,14)15/h3-4H,2H2,1H3,(H,12,13)(H2,11,14,15)
• InChIKey: VZVOTFXKERHHIX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-ethoxy-3-fluoro-5-sulfamoylbenzoic acid
• IUPAC Traditional name: 2-ethoxy-3-fluoro-5-sulfamoylbenzoic acid
• Synonyms: 2-ethoxy-3-fluoro-5-sulfamoylbenzoic acid

Database IDs

• MDL Number: MFCD21602565
• PubChem SID: 180671119
• PubChem CID: 73994716

CALCULATED PROPERTIES

• Acid pKa: 3.0486474
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.8393642
• LogD (pH = 7.4): -2.8916488
• Log P: 0.5786981
• Molar Refractivity: 56.9003 cm^3
• Polarizability: 22.26928 Å^3
• Polar Surface Area: 106.69 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.634

Product Information

• Purity: 95%