3-[benzyl(4-methoxyphenyl)sulfamoyl]benzoic acid

• ChemBase ID: 228757
• Molecular Formular: C21H19NO5S
• Molecular Mass: 397.44426
• Monoisotopic Mass: 397.09839371
• SMILES: S(=O)(=O)(N(c1ccc(cc1)OC)Cc1ccccc1)c1cc(C(=O)O)ccc1
• Canonical SMILES: COc1ccc(cc1)N(S(=O)(=O)c1cccc(c1)C(=O)O)Cc1ccccc1
• InChI: InChI=1S/C21H19NO5S/c1-27-19-12-10-18(11-13-19)22(15-16-6-3-2-4-7-16)28(25,26)20-9-5-8-17(14-20)21(23)24/h2-14H,15H2,1H3,(H,23,24)
• InChIKey: XLEAUFBAKRTYGQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[benzyl(4-methoxyphenyl)sulfamoyl]benzoic acid
• IUPAC Traditional name: 3-[benzyl(4-methoxyphenyl)sulfamoyl]benzoic acid
• Synonyms: 3-[Benzyl-(4-methoxy-phenyl)-sulfamoyl]-benzoic acid

Database IDs

• MDL Number: MFCD03656328
• PubChem SID: 164284667
• PubChem CID: 2387099

CALCULATED PROPERTIES

• Acid pKa: 3.7425878
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.1513124
• LogD (pH = 7.4): 0.6211611
• Log P: 3.908972
• Molar Refractivity: 106.1189 cm^3
• Polarizability: 41.469646 Å^3
• Polar Surface Area: 83.91 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.505

Product Information

• Purity: 95%