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

• ChemBase ID: 231953
• Molecular Formular: C21H18ClNO5S
• Molecular Mass: 431.88932
• Monoisotopic Mass: 431.05942136
• SMILES: S(=O)(=O)(c1cc(C(=O)O)ccc1Cl)N(c1ccc(cc1)OC)Cc1ccccc1
• Canonical SMILES: COc1ccc(cc1)N(S(=O)(=O)c1cc(ccc1Cl)C(=O)O)Cc1ccccc1
• InChI: InChI=1S/C21H18ClNO5S/c1-28-18-10-8-17(9-11-18)23(14-15-5-3-2-4-6-15)29(26,27)20-13-16(21(24)25)7-12-19(20)22/h2-13H,14H2,1H3,(H,24,25)
• InChIKey: KDVNXQNDGGPKHX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03985222
• PubChem SID: 164287863
• PubChem CID: 2440131

CALCULATED PROPERTIES

• Acid pKa: 3.7916005
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.802708
• LogD (pH = 7.4): 1.2467967
• Log P: 4.5130167
• Molar Refractivity: 110.9237 cm^3
• Polarizability: 43.40205 Å^3
• Polar Surface Area: 83.91 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.952

Product Information

• Purity: 95%