methyl 2-ethoxy-3-fluoro-5-sulfamoylbenzoate

• ChemBase ID: 285585
• Molecular Formular: C10H12FNO5S
• Molecular Mass: 277.2693832
• Monoisotopic Mass: 277.04202171
• SMILES: S(=O)(=O)(c1cc(c(c(c1)F)OCC)C(=O)OC)N
• Canonical SMILES: CCOc1c(F)cc(cc1C(=O)OC)S(=O)(=O)N
• InChI: InChI=1S/C10H12FNO5S/c1-3-17-9-7(10(13)16-2)4-6(5-8(9)11)18(12,14)15/h4-5H,3H2,1-2H3,(H2,12,14,15)
• InChIKey: DBZFFJCDFBOHMR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-ethoxy-3-fluoro-5-sulfamoylbenzoate
• IUPAC Traditional name: methyl 2-ethoxy-3-fluoro-5-sulfamoylbenzoate
• Synonyms: methyl 2-ethoxy-3-fluoro-5-sulfamoylbenzoate

Database IDs

• MDL Number: MFCD21602562
• PubChem SID: 180671116
• PubChem CID: 73994713

CALCULATED PROPERTIES

• Acid pKa: 9.3624325
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.9245394
• LogD (pH = 7.4): 0.92042214
• Log P: 0.9245922
• Molar Refractivity: 61.6694 cm^3
• Polarizability: 24.302177 Å^3
• Polar Surface Area: 95.69 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.121

Product Information

• Purity: 95%