3-[(2,5-dichlorophenyl)sulfamoyl]benzoic acid

• ChemBase ID: 228435
• Molecular Formular: C13H9Cl2NO4S
• Molecular Mass: 346.18586
• Monoisotopic Mass: 344.96293413
• SMILES: S(=O)(=O)(Nc1cc(ccc1Cl)Cl)c1cc(C(=O)O)ccc1
• Canonical SMILES: Clc1ccc(c(c1)NS(=O)(=O)c1cccc(c1)C(=O)O)Cl
• InChI: InChI=1S/C13H9Cl2NO4S/c14-9-4-5-11(15)12(7-9)16-21(19,20)10-3-1-2-8(6-10)13(17)18/h1-7,16H,(H,17,18)
• InChIKey: FAZWJWDFXYVIJW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(2,5-dichlorophenyl)sulfamoyl]benzoic acid
• IUPAC Traditional name: 3-[(2,5-dichlorophenyl)sulfamoyl]benzoic acid
• Synonyms: 3-(2,5-Dichloro-phenylsulfamoyl)-benzoic acid

Database IDs

• MDL Number: MFCD02708224
• PubChem SID: 164284345
• PubChem CID: 3406540

CALCULATED PROPERTIES

• Acid pKa: 3.7436476
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.5697691
• LogD (pH = 7.4): 0.024661938
• Log P: 3.3265834
• Molar Refractivity: 79.756 cm^3
• Polarizability: 31.421604 Å^3
• Polar Surface Area: 83.47 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.75

Product Information

• Purity: 95%