4-chloro-3-[(4-iodophenyl)sulfamoyl]benzoic acid

• ChemBase ID: 228631
• Molecular Formular: C13H9ClINO4S
• Molecular Mass: 437.63733
• Monoisotopic Mass: 436.89855445
• SMILES: S(=O)(=O)(c1cc(C(=O)O)ccc1Cl)Nc1ccc(I)cc1
• Canonical SMILES: Ic1ccc(cc1)NS(=O)(=O)c1cc(ccc1Cl)C(=O)O
• InChI: InChI=1S/C13H9ClINO4S/c14-11-6-1-8(13(17)18)7-12(11)21(19,20)16-10-4-2-9(15)3-5-10/h1-7,16H,(H,17,18)
• InChIKey: GSCDBKDBOKSHFU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-3-[(4-iodophenyl)sulfamoyl]benzoic acid
• IUPAC Traditional name: 4-chloro-3-[(4-iodophenyl)sulfamoyl]benzoic acid
• Synonyms: 4-Chloro-3-(4-iodo-phenylsulfamoyl)-benzoic acid

Database IDs

• MDL Number: MFCD03152345
• PubChem SID: 164284541
• PubChem CID: 2344571

CALCULATED PROPERTIES

• Acid pKa: 3.7923431
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.9341995
• LogD (pH = 7.4): 0.040067345
• Log P: 3.651483
• Molar Refractivity: 88.3137 cm^3
• Polarizability: 34.81387 Å^3
• Polar Surface Area: 83.47 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.467

Product Information

• Purity: 95%