3-{[(4-chlorophenyl)methyl](2-ethoxyphenyl)sulfamoyl}benzoic acid

• ChemBase ID: 253195
• Molecular Formular: C22H20ClNO5S
• Molecular Mass: 445.9159
• Monoisotopic Mass: 445.07507143
• SMILES: S(=O)(=O)(N(c1c(OCC)cccc1)Cc1ccc(Cl)cc1)c1cc(C(=O)O)ccc1
• Canonical SMILES: CCOc1ccccc1N(S(=O)(=O)c1cccc(c1)C(=O)O)Cc1ccc(cc1)Cl
• InChI: InChI=1S/C22H20ClNO5S/c1-2-29-21-9-4-3-8-20(21)24(15-16-10-12-18(23)13-11-16)30(27,28)19-7-5-6-17(14-19)22(25)26/h3-14H,2,15H2,1H3,(H,25,26)
• InChIKey: XBXRSIOIXLTJKQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[(4-chlorophenyl)methyl](2-ethoxyphenyl)sulfamoyl}benzoic acid
• IUPAC Traditional name: 3-{[(4-chlorophenyl)methyl](2-ethoxyphenyl)sulfamoyl}benzoic acid
• Synonyms: 3-{[(4-chlorobenzyl)(2-ethoxyphenyl)amino]sulfonyl}benzoic acid

Database IDs

• MDL Number: MFCD08729252
• PubChem SID: 164309105
• PubChem CID: 16227690

CALCULATED PROPERTIES

• Acid pKa: 3.7425344
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.1121132
• LogD (pH = 7.4): 1.581991
• Log P: 4.8698244
• Molar Refractivity: 115.6723 cm^3
• Polarizability: 45.20078 Å^3
• Polar Surface Area: 83.91 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 5.677

Product Information

• Purity: 95%