2-chloro-5-[(4-iodophenyl)sulfamoyl]benzoic acid

• ChemBase ID: 228627
• Molecular Formular: C13H9ClINO4S
• Molecular Mass: 437.63733
• Monoisotopic Mass: 436.89855445
• SMILES: S(=O)(=O)(c1cc(C(=O)O)c(cc1)Cl)Nc1ccc(I)cc1
• Canonical SMILES: Ic1ccc(cc1)NS(=O)(=O)c1ccc(c(c1)C(=O)O)Cl
• InChI: InChI=1S/C13H9ClINO4S/c14-12-6-5-10(7-11(12)13(17)18)21(19,20)16-9-3-1-8(15)2-4-9/h1-7,16H,(H,17,18)
• InChIKey: NVJGBPYMAFTNGX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-5-[(4-iodophenyl)sulfamoyl]benzoic acid
• IUPAC Traditional name: 2-chloro-5-[(4-iodophenyl)sulfamoyl]benzoic acid
• Synonyms: 2-Chloro-5-(4-iodo-phenylsulfamoyl)-benzoic acid

Database IDs

• MDL Number: MFCD03150782
• PubChem SID: 164284537
• PubChem CID: 2342175

CALCULATED PROPERTIES

• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 2.7401972
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.9574844
• LogD (pH = 7.4): 0.040209856
• Log P: 3.651483
• Molar Refractivity: 88.3137 cm^3
• Polarizability: 34.806915 Å^3
• Polar Surface Area: 83.47 Å^2

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.167

Product Information

• Purity: 95%