2,6-diiodo-4-[3-(4-iodophenoxy)carbonyl-7-oxabicyclo[2.2.1]hept-5-ene-2-carbonyl]oxybenzenesulfonate

C20H12I3O8S- — CID 177131250

About 2,6-diiodo-4-[3-(4-iodophenoxy)carbonyl-7-oxabicyclo[2.2.1]hept-5-ene-2-carbonyl]oxybenzenesulfonate

2,6-diiodo-4-[3-(4-iodophenoxy)carbonyl-7-oxabicyclo[2.2.1]hept-5-ene-2-carbonyl]oxybenzenesulfonate (PubChem CID 177131250) has the molecular formula C20H12I3O8S- and a molecular weight of 793.09 g/mol. Its IUPAC name is 2,6-diiodo-4-[3-(4-iodophenoxy)carbonyl-7-oxabicyclo[2.2.1]hept-5-ene-2-carbonyl]oxybenzenesulfonate.

Molecular Properties

• Compound Name: 2,6-diiodo-4-[3-(4-iodophenoxy)carbonyl-7-oxabicyclo[2.2.1]hept-5-ene-2-carbonyl]oxybenzenesulfonate
• PubChem CID: 177131250
• Molecular Formula: C20H12I3O8S-
• Molecular Weight: 793.09 g/mol
• Exact Mass: 792.74
• IUPAC Name: 2,6-diiodo-4-[3-(4-iodophenoxy)carbonyl-7-oxabicyclo[2.2.1]hept-5-ene-2-carbonyl]oxybenzenesulfonate
• SMILES: O=C(Oc1ccc(I)cc1)C1C2C=CC(O2)C1C(=O)Oc1cc(I)c(S(=O)(=O)[O-])c(I)c1
• InChI: InChI=1S/C20H13I3O8S/c21-9-1-3-10(4-2-9)29-19(24)16-14-5-6-15(31-14)17(16)20(25)30-11-7-12(22)18(13(23)8-11)32(26,27)28/h1-8,14-17H,(H,26,27,28)/p-1
• InChIKey: OGHXNUATCZGVRY-UHFFFAOYSA-M
• XLogP: 3.49
• TPSA: 119.03 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	793.09
LogP ≤ 5	3.49
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2,6-diiodo-4-[3-(4-iodophenoxy)carbonyl-7-oxabicyclo[2.2.1]hept-5-ene-2-carbonyl]oxybenzenesulfonate?

The IUPAC name of 2,6-diiodo-4-[3-(4-iodophenoxy)carbonyl-7-oxabicyclo[2.2.1]hept-5-ene-2-carbonyl]oxybenzenesulfonate (CID 177131250) is 2,6-diiodo-4-[3-(4-iodophenoxy)carbonyl-7-oxabicyclo[2.2.1]hept-5-ene-2-carbonyl]oxybenzenesulfonate.

What is the SMILES notation for 2,6-diiodo-4-[3-(4-iodophenoxy)carbonyl-7-oxabicyclo[2.2.1]hept-5-ene-2-carbonyl]oxybenzenesulfonate?

The canonical SMILES for 2,6-diiodo-4-[3-(4-iodophenoxy)carbonyl-7-oxabicyclo[2.2.1]hept-5-ene-2-carbonyl]oxybenzenesulfonate is O=C(Oc1ccc(I)cc1)C1C2C=CC(O2)C1C(=O)Oc1cc(I)c(S(=O)(=O)[O-])c(I)c1.

What is the InChIKey of 2,6-diiodo-4-[3-(4-iodophenoxy)carbonyl-7-oxabicyclo[2.2.1]hept-5-ene-2-carbonyl]oxybenzenesulfonate?

The InChIKey is OGHXNUATCZGVRY-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H13I3O8S/c21-9-1-3-10(4-2-9)29-19(24)16-14-5-6-15(31-14)17(16)20(25)30-11-7-12(22)18(13(23)8-11)32(26,27)28/h1-8,14-17H,(H,26,27,28)/p-1.

What are the key properties of 2,6-diiodo-4-[3-(4-iodophenoxy)carbonyl-7-oxabicyclo[2.2.1]hept-5-ene-2-carbonyl]oxybenzenesulfonate?

2,6-diiodo-4-[3-(4-iodophenoxy)carbonyl-7-oxabicyclo[2.2.1]hept-5-ene-2-carbonyl]oxybenzenesulfonate has a molecular weight of 793.09 g/mol, XLogP of 3.49, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2,6-diiodo-4-[3-(4-iodophenoxy)carbonyl-7-oxabicyclo[2.2.1]hept-5-ene-2-carbonyl]oxybenzenesulfonate is sourced from PubChem (CID 177131250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).