3-[(3-bromo-4-ethoxyphenyl)sulfamoyl]benzoic acid

• ChemBase ID: 231025
• Molecular Formular: C15H14BrNO5S
• Molecular Mass: 400.24436
• Monoisotopic Mass: 398.97760555
• SMILES: S(=O)(=O)(Nc1cc(c(cc1)OCC)Br)c1cc(C(=O)O)ccc1
• Canonical SMILES: CCOc1ccc(cc1Br)NS(=O)(=O)c1cccc(c1)C(=O)O
• InChI: InChI=1S/C15H14BrNO5S/c1-2-22-14-7-6-11(9-13(14)16)17-23(20,21)12-5-3-4-10(8-12)15(18)19/h3-9,17H,2H2,1H3,(H,18,19)
• InChIKey: RACVYGPEKAYHSA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(3-bromo-4-ethoxyphenyl)sulfamoyl]benzoic acid
• IUPAC Traditional name: 3-[(3-bromo-4-ethoxyphenyl)sulfamoyl]benzoic acid
• Synonyms: 3-(3-Bromo-4-ethoxy-phenylsulfamoyl)-benzoic acid

Database IDs

• MDL Number: MFCD03480263
• PubChem SID: 164286935
• PubChem CID: 2357245

CALCULATED PROPERTIES

• Acid pKa: 3.7436435
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.328553
• LogD (pH = 7.4): -0.28847075
• Log P: 3.0863833
• Molar Refractivity: 88.981 cm^3
• Polarizability: 34.831104 Å^3
• Polar Surface Area: 92.7 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.997

Product Information

• Purity: 95%