4-(3,4-dichlorobenzenesulfonamido)benzoic acid

• ChemBase ID: 228529
• Molecular Formular: C13H9Cl2NO4S
• Molecular Mass: 346.18586
• Monoisotopic Mass: 344.96293413
• SMILES: S(=O)(=O)(c1cc(c(cc1)Cl)Cl)Nc1ccc(C(=O)O)cc1
• Canonical SMILES: OC(=O)c1ccc(cc1)NS(=O)(=O)c1ccc(c(c1)Cl)Cl
• InChI: InChI=1S/C13H9Cl2NO4S/c14-11-6-5-10(7-12(11)15)21(19,20)16-9-3-1-8(2-4-9)13(17)18/h1-7,16H,(H,17,18)
• InChIKey: UMXULSULDRDBOZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD02706592
• PubChem SID: 164284439
• PubChem CID: 2236996

CALCULATED PROPERTIES

• Acid pKa: 4.4895153
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.2758393
• LogD (pH = 7.4): 0.42030308
• Log P: 3.3265834
• Molar Refractivity: 79.756 cm^3
• Polarizability: 31.453312 Å^3
• Polar Surface Area: 83.47 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 254 - 256°C
• Hydrophobicity(logP): 4.065

Product Information

• Purity: 95%