3-[benzyl(2-methoxyphenyl)sulfamoyl]-4-chlorobenzoic acid

• ChemBase ID: 231420
• Molecular Formular: C21H18ClNO5S
• Molecular Mass: 431.88932
• Monoisotopic Mass: 431.05942136
• SMILES: S(=O)(=O)(c1cc(C(=O)O)ccc1Cl)N(c1c(OC)cccc1)Cc1ccccc1
• Canonical SMILES: COc1ccccc1N(S(=O)(=O)c1cc(ccc1Cl)C(=O)O)Cc1ccccc1
• InChI: InChI=1S/C21H18ClNO5S/c1-28-19-10-6-5-9-18(19)23(14-15-7-3-2-4-8-15)29(26,27)20-13-16(21(24)25)11-12-17(20)22/h2-13H,14H2,1H3,(H,24,25)
• InChIKey: SRENXCUQVFCUHT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[benzyl(2-methoxyphenyl)sulfamoyl]-4-chlorobenzoic acid
• IUPAC Traditional name: 3-[benzyl(2-methoxyphenyl)sulfamoyl]-4-chlorobenzoic acid
• Synonyms: 3-[Benzyl-(2-methoxy-phenyl)-sulfamoyl]-4-chloro-benzoic acid

Database IDs

• MDL Number: MFCD03968071
• PubChem SID: 164287330
• PubChem CID: 3854694

CALCULATED PROPERTIES

• Acid pKa: 3.7915516
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.8026607
• LogD (pH = 7.4): 1.2467746
• Log P: 4.5130167
• Molar Refractivity: 110.9237 cm^3
• Polarizability: 43.40427 Å^3
• Polar Surface Area: 83.91 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.882

Product Information

• Purity: 95%