2,6-diiodo-4-[3-(2,4,6-triiodophenoxy)carbonylbicyclo[2.2.1]hept-5-ene-2-carbonyl]oxybenzenesulfonate

C21H12I5O7S- — CID 177131669

About 2,6-diiodo-4-[3-(2,4,6-triiodophenoxy)carbonylbicyclo[2.2.1]hept-5-ene-2-carbonyl]oxybenzenesulfonate

2,6-diiodo-4-[3-(2,4,6-triiodophenoxy)carbonylbicyclo[2.2.1]hept-5-ene-2-carbonyl]oxybenzenesulfonate (PubChem CID 177131669) has the molecular formula C21H12I5O7S- and a molecular weight of 1042.91 g/mol. Its IUPAC name is 2,6-diiodo-4-[3-(2,4,6-triiodophenoxy)carbonylbicyclo[2.2.1]hept-5-ene-2-carbonyl]oxybenzenesulfonate.

Molecular Properties

• Compound Name: 2,6-diiodo-4-[3-(2,4,6-triiodophenoxy)carbonylbicyclo[2.2.1]hept-5-ene-2-carbonyl]oxybenzenesulfonate
• PubChem CID: 177131669
• Molecular Formula: C21H12I5O7S-
• Molecular Weight: 1042.91 g/mol
• Exact Mass: 1042.55
• IUPAC Name: 2,6-diiodo-4-[3-(2,4,6-triiodophenoxy)carbonylbicyclo[2.2.1]hept-5-ene-2-carbonyl]oxybenzenesulfonate
• SMILES: O=C(Oc1cc(I)c(S(=O)(=O)[O-])c(I)c1)C1C2C=CC(C2)C1C(=O)Oc1c(I)cc(I)cc1I
• InChI: InChI=1S/C21H13I5O7S/c22-10-4-12(23)18(13(24)5-10)33-21(28)17-9-2-1-8(3-9)16(17)20(27)32-11-6-14(25)19(15(26)7-11)34(29,30)31/h1-2,4-9,16-17H,3H2,(H,29,30,31)/p-1
• InChIKey: SCGSZOPGYCBTMO-UHFFFAOYSA-M
• XLogP: 5.56
• TPSA: 109.80 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1042.91
LogP ≤ 5	5.56
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

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-(2,4,6-triiodophenoxy)carbonylbicyclo[2.2.1]hept-5-ene-2-carbonyl]oxybenzenesulfonate?

The IUPAC name of 2,6-diiodo-4-[3-(2,4,6-triiodophenoxy)carbonylbicyclo[2.2.1]hept-5-ene-2-carbonyl]oxybenzenesulfonate (CID 177131669) is 2,6-diiodo-4-[3-(2,4,6-triiodophenoxy)carbonylbicyclo[2.2.1]hept-5-ene-2-carbonyl]oxybenzenesulfonate.

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

The canonical SMILES for 2,6-diiodo-4-[3-(2,4,6-triiodophenoxy)carbonylbicyclo[2.2.1]hept-5-ene-2-carbonyl]oxybenzenesulfonate is O=C(Oc1cc(I)c(S(=O)(=O)[O-])c(I)c1)C1C2C=CC(C2)C1C(=O)Oc1c(I)cc(I)cc1I.

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

The InChIKey is SCGSZOPGYCBTMO-UHFFFAOYSA-M. The full InChI is InChI=1S/C21H13I5O7S/c22-10-4-12(23)18(13(24)5-10)33-21(28)17-9-2-1-8(3-9)16(17)20(27)32-11-6-14(25)19(15(26)7-11)34(29,30)31/h1-2,4-9,16-17H,3H2,(H,29,30,31)/p-1.

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

2,6-diiodo-4-[3-(2,4,6-triiodophenoxy)carbonylbicyclo[2.2.1]hept-5-ene-2-carbonyl]oxybenzenesulfonate has a molecular weight of 1042.91 g/mol, XLogP of 5.56, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2,6-diiodo-4-[3-(2,4,6-triiodophenoxy)carbonylbicyclo[2.2.1]hept-5-ene-2-carbonyl]oxybenzenesulfonate is sourced from PubChem (CID 177131669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).