2-(3,4-dichlorobenzenesulfonamido)benzoic acid

• ChemBase ID: 228701
• Molecular Formular: C13H9Cl2NO4S
• Molecular Mass: 346.18586
• Monoisotopic Mass: 344.96293413
• SMILES: S(=O)(=O)(Nc1c(C(=O)O)cccc1)c1cc(c(cc1)Cl)Cl
• Canonical SMILES: OC(=O)c1ccccc1NS(=O)(=O)c1ccc(c(c1)Cl)Cl
• InChI: InChI=1S/C13H9Cl2NO4S/c14-10-6-5-8(7-11(10)15)21(19,20)16-12-4-2-1-3-9(12)13(17)18/h1-7,16H,(H,17,18)
• InChIKey: YKJHDHHIYSFGGR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3,4-dichlorobenzenesulfonamido)benzoic acid
• IUPAC Traditional name: 2-(3,4-dichlorobenzenesulfonamido)benzoic acid
• Synonyms: 2-(3,4-Dichloro-benzenesulfonylamino)-benzoic acid

Database IDs

• MDL Number: MFCD03480006
• PubChem SID: 164284611
• PubChem CID: 2238830

CALCULATED PROPERTIES

• Acid pKa: 4.033477
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.8482168
• LogD (pH = 7.4): 0.08998337
• Log P: 3.3265834
• Molar Refractivity: 79.756 cm^3
• Polarizability: 31.455359 Å^3
• Polar Surface Area: 83.47 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 144 - 146°C
• Hydrophobicity(logP): 4.695

Product Information

• Purity: 95%