4-(2,5-dichlorobenzenesulfonamido)benzoic acid

• ChemBase ID: 231268
• Molecular Formular: C13H9Cl2NO4S
• Molecular Mass: 346.18586
• Monoisotopic Mass: 344.96293413
• SMILES: S(=O)(=O)(c1cc(ccc1Cl)Cl)Nc1ccc(C(=O)O)cc1
• Canonical SMILES: Clc1ccc(c(c1)S(=O)(=O)Nc1ccc(cc1)C(=O)O)Cl
• InChI: InChI=1S/C13H9Cl2NO4S/c14-9-3-6-11(15)12(7-9)21(19,20)16-10-4-1-8(2-5-10)13(17)18/h1-7,16H,(H,17,18)
• InChIKey: OPLDPGZGIUEIMK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2,5-dichlorobenzenesulfonamido)benzoic acid
• IUPAC Traditional name: 4-(2,5-dichlorobenzenesulfonamido)benzoic acid
• Synonyms: 4-(2,5-Dichloro-benzenesulfonylamino)-benzoic acid

Database IDs

• CAS Number: 88522-31-0
• MDL Number: MFCD00628632
• PubChem SID: 164287178
• PubChem CID: 776763

CALCULATED PROPERTIES

• Acid pKa: 4.48762
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.2689767
• LogD (pH = 7.4): 0.2116152
• Log P: 3.3265834
• Molar Refractivity: 79.756 cm^3
• Polarizability: 31.443825 Å^3
• Polar Surface Area: 83.47 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.885

Product Information

• Purity: 95%