3-(benzylsulfamoyl)-4-chlorobenzoic acid

• ChemBase ID: 228762
• Molecular Formular: C14H12ClNO4S
• Molecular Mass: 325.76738
• Monoisotopic Mass: 325.01755655
• SMILES: S(=O)(=O)(c1cc(C(=O)O)ccc1Cl)NCc1ccccc1
• Canonical SMILES: OC(=O)c1ccc(c(c1)S(=O)(=O)NCc1ccccc1)Cl
• InChI: InChI=1S/C14H12ClNO4S/c15-12-7-6-11(14(17)18)8-13(12)21(19,20)16-9-10-4-2-1-3-5-10/h1-8,16H,9H2,(H,17,18)
• InChIKey: OYZODPKPLWSLQU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(benzylsulfamoyl)-4-chlorobenzoic acid
• IUPAC Traditional name: 3-(benzylsulfamoyl)-4-chlorobenzoic acid
• Synonyms: 3-Benzylsulfamoyl-4-chloro-benzoic acid

Database IDs

• MDL Number: MFCD00733606
• PubChem SID: 164284672
• PubChem CID: 683830

CALCULATED PROPERTIES

• Acid pKa: 3.7940404
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.081014
• LogD (pH = 7.4): -0.48373142
• Log P: 2.7890534
• Molar Refractivity: 79.7862 cm^3
• Polarizability: 31.338013 Å^3
• Polar Surface Area: 83.47 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.429

Product Information

• Purity: 95%