3-(2,5-dichlorobenzenesulfonamido)benzoic acid

• ChemBase ID: 230888
• Molecular Formular: C13H9Cl2NO4S
• Molecular Mass: 346.18586
• Monoisotopic Mass: 344.96293413
• SMILES: S(=O)(=O)(c1cc(ccc1Cl)Cl)Nc1cc(C(=O)O)ccc1
• Canonical SMILES: Clc1ccc(c(c1)S(=O)(=O)Nc1cccc(c1)C(=O)O)Cl
• InChI: InChI=1S/C13H9Cl2NO4S/c14-9-4-5-11(15)12(7-9)21(19,20)16-10-3-1-2-8(6-10)13(17)18/h1-7,16H,(H,17,18)
• InChIKey: CQEZSDZFELLDDA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2,5-dichlorobenzenesulfonamido)benzoic acid
• IUPAC Traditional name: 3-(2,5-dichlorobenzenesulfonamido)benzoic acid
• Synonyms: 3-(2,5-Dichloro-benzenesulfonylamino)-benzoic acid

Database IDs

• CAS Number: 88522-30-9
• MDL Number: MFCD00632294
• PubChem SID: 164286798
• PubChem CID: 762841

CALCULATED PROPERTIES

• Acid pKa: 3.9654453
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.7742958
• LogD (pH = 7.4): -0.24215104
• Log P: 3.3265834
• Molar Refractivity: 79.756 cm^3
• Polarizability: 31.444277 Å^3
• Polar Surface Area: 83.47 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 217 - 219°C
• Hydrophobicity(logP): 3.885

Product Information

• Purity: 95%