2-[[5,5-dioxo-9-(2,4,6-triiodophenoxy)carbonyl-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-1,1-difluoro-2-oxoethanesulfonate

C16H10F2I3O10S2- — CID 162472033

About 2-[[5,5-dioxo-9-(2,4,6-triiodophenoxy)carbonyl-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-1,1-difluoro-2-oxoethanesulfonate

2-[[5,5-dioxo-9-(2,4,6-triiodophenoxy)carbonyl-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-1,1-difluoro-2-oxoethanesulfonate (PubChem CID 162472033) has the molecular formula C16H10F2I3O10S2- and a molecular weight of 845.09 g/mol. Its IUPAC name is 2-[[5,5-dioxo-9-(2,4,6-triiodophenoxy)carbonyl-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-1,1-difluoro-2-oxoethanesulfonate.

Molecular Properties

• Compound Name: 2-[[5,5-dioxo-9-(2,4,6-triiodophenoxy)carbonyl-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-1,1-difluoro-2-oxoethanesulfonate
• PubChem CID: 162472033
• Molecular Formula: C16H10F2I3O10S2-
• Molecular Weight: 845.09 g/mol
• Exact Mass: 844.68
• IUPAC Name: 2-[[5,5-dioxo-9-(2,4,6-triiodophenoxy)carbonyl-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-1,1-difluoro-2-oxoethanesulfonate
• SMILES: O=C(Oc1c(I)cc(I)cc1I)C1C2CC3C(OS(=O)(=O)C31)C2OC(=O)C(F)(F)S(=O)(=O)[O-]
• InChI: InChI=1S/C16H11F2I3O10S2/c17-16(18,33(26,27)28)15(23)30-10-5-3-6-11(10)31-32(24,25)13(6)9(5)14(22)29-12-7(20)1-4(19)2-8(12)21/h1-2,5-6,9-11,13H,3H2,(H,26,27,28)/p-1
• InChIKey: FWAMZIXZQZFQKN-UHFFFAOYSA-M
• XLogP: 1.82
• TPSA: 153.17 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	845.09
LogP ≤ 5	1.82
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[5,5-dioxo-9-(2,4,6-triiodophenoxy)carbonyl-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-1,1-difluoro-2-oxoethanesulfonate?

The IUPAC name of 2-[[5,5-dioxo-9-(2,4,6-triiodophenoxy)carbonyl-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-1,1-difluoro-2-oxoethanesulfonate (CID 162472033) is 2-[[5,5-dioxo-9-(2,4,6-triiodophenoxy)carbonyl-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-1,1-difluoro-2-oxoethanesulfonate.

What is the SMILES notation for 2-[[5,5-dioxo-9-(2,4,6-triiodophenoxy)carbonyl-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-1,1-difluoro-2-oxoethanesulfonate?

The canonical SMILES for 2-[[5,5-dioxo-9-(2,4,6-triiodophenoxy)carbonyl-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-1,1-difluoro-2-oxoethanesulfonate is O=C(Oc1c(I)cc(I)cc1I)C1C2CC3C(OS(=O)(=O)C31)C2OC(=O)C(F)(F)S(=O)(=O)[O-].

What is the InChIKey of 2-[[5,5-dioxo-9-(2,4,6-triiodophenoxy)carbonyl-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-1,1-difluoro-2-oxoethanesulfonate?

The InChIKey is FWAMZIXZQZFQKN-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H11F2I3O10S2/c17-16(18,33(26,27)28)15(23)30-10-5-3-6-11(10)31-32(24,25)13(6)9(5)14(22)29-12-7(20)1-4(19)2-8(12)21/h1-2,5-6,9-11,13H,3H2,(H,26,27,28)/p-1.

What are the key properties of 2-[[5,5-dioxo-9-(2,4,6-triiodophenoxy)carbonyl-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-1,1-difluoro-2-oxoethanesulfonate?

2-[[5,5-dioxo-9-(2,4,6-triiodophenoxy)carbonyl-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-1,1-difluoro-2-oxoethanesulfonate has a molecular weight of 845.09 g/mol, XLogP of 1.82, 5 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5,5-dioxo-9-(2,4,6-triiodophenoxy)carbonyl-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-1,1-difluoro-2-oxoethanesulfonate is sourced from PubChem (CID 162472033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).