{[3,5-bis(carbonochloridoyl)-2,4,6-triiodophenyl]carbamoyl}methyl acetate

• ChemBase ID: 159393
• Molecular Formular: C12H6Cl2I3NO5
• Molecular Mass: 695.79915
• Monoisotopic Mass: 694.67572166
• SMILES: c1(c(c(c(c(c1I)C(=O)Cl)I)NC(=O)COC(=O)C)I)C(=O)Cl
• Canonical SMILES: CC(=O)OCC(=O)Nc1c(I)c(C(=O)Cl)c(c(c1I)C(=O)Cl)I
• InChI: InChI=1S/C12H6Cl2I3NO5/c1-3(19)23-2-4(20)18-10-8(16)5(11(13)21)7(15)6(9(10)17)12(14)22/h2H2,1H3,(H,18,20)
• InChIKey: PQZLQOGLMSANKA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {[3,5-bis(carbonochloridoyl)-2,4,6-triiodophenyl]carbamoyl}methyl acetate
• IUPAC Traditional name: {[3,5-bis(carbonochloridoyl)-2,4,6-triiodophenyl]carbamoyl}methyl acetate
• Synonyms: 5-[[(Acetyloxy)acetyl]amino]-2,4,6-triiodo-1,3-benzenedicarbonyl Dichloride; 5-[[2-(Acetyloxy)acetyl]amino]-2,4,6-triiodo-1,3-benzenedicarbonyl Dichloride

Database IDs

• CAS Number: 78314-12-2
• PubChem SID: 162253528
• PubChem CID: 12943191

CALCULATED PROPERTIES

• Acid pKa: 11.1130085
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.003491
• LogD (pH = 7.4): 4.0034122
• Log P: 4.003492
• Molar Refractivity: 114.0916 cm^3
• Polarizability: 44.01146 Å^3
• Polar Surface Area: 89.54 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: Chloroform

DETAILS

Toronto Research Chemicals - A187315

Intermediate in the production of contrast agents for X-ray imaging.