3-[benzyl(2-methoxyphenyl)sulfamoyl]benzoic acid

• ChemBase ID: 230831
• Molecular Formular: C21H19NO5S
• Molecular Mass: 397.44426
• Monoisotopic Mass: 397.09839371
• SMILES: S(=O)(=O)(N(c1c(OC)cccc1)Cc1ccccc1)c1cc(C(=O)O)ccc1
• Canonical SMILES: COc1ccccc1N(S(=O)(=O)c1cccc(c1)C(=O)O)Cc1ccccc1
• InChI: InChI=1S/C21H19NO5S/c1-27-20-13-6-5-12-19(20)22(15-16-8-3-2-4-9-16)28(25,26)18-11-7-10-17(14-18)21(23)24/h2-14H,15H2,1H3,(H,23,24)
• InChIKey: UKEFWLFMSYKRRG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[benzyl(2-methoxyphenyl)sulfamoyl]benzoic acid
• IUPAC Traditional name: 3-[benzyl(2-methoxyphenyl)sulfamoyl]benzoic acid
• Synonyms: 3-[Benzyl-(2-methoxy-phenyl)-sulfamoyl]-benzoic acid

Database IDs

• MDL Number: MFCD03950765
• PubChem SID: 164286741
• PubChem CID: 2396426

CALCULATED PROPERTIES

• Acid pKa: 3.7425344
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.1512606
• LogD (pH = 7.4): 0.62113833
• Log P: 3.908972
• Molar Refractivity: 106.1189 cm^3
• Polarizability: 41.47189 Å^3
• Polar Surface Area: 83.91 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.435

Product Information

• Purity: 95%