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

• ChemBase ID: 232191
• Molecular Formular: C21H18ClNO5S
• Molecular Mass: 431.88932
• Monoisotopic Mass: 431.05942136
• SMILES: S(=O)(=O)(N(c1ccc(cc1)OC)Cc1ccccc1)c1cc(C(=O)O)c(cc1)Cl
• Canonical SMILES: COc1ccc(cc1)N(S(=O)(=O)c1ccc(c(c1)C(=O)O)Cl)Cc1ccccc1
• InChI: InChI=1S/C21H18ClNO5S/c1-28-17-9-7-16(8-10-17)23(14-15-5-3-2-4-6-15)29(26,27)18-11-12-20(22)19(13-18)21(24)25/h2-13H,14H2,1H3,(H,24,25)
• InChIKey: MIDOOKBEQZGTSZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[benzyl(4-methoxyphenyl)sulfamoyl]-2-chlorobenzoic acid
• IUPAC Traditional name: 5-[benzyl(4-methoxyphenyl)sulfamoyl]-2-chlorobenzoic acid
• Synonyms: 5-[Benzyl-(4-methoxy-phenyl)-sulfamoyl]-2-chloro-benzoic acid

Database IDs

• MDL Number: MFCD04606947
• PubChem SID: 164288101
• PubChem CID: 2442262

CALCULATED PROPERTIES

• Acid pKa: 2.7392058
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.8197832
• LogD (pH = 7.4): 1.0145054
• Log P: 4.5130167
• Molar Refractivity: 110.9237 cm^3
• Polarizability: 43.39448 Å^3
• Polar Surface Area: 83.91 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.652

Product Information

• Purity: 95%