3,3,3-trifluoro-2-[3-(2,4,6-triiodophenoxy)carbonylbicyclo[2.2.2]oct-5-ene-2-carbonyl]oxypropane-1-sulfonic acid

C19H16F3I3O7S — CID 134237578

About 3,3,3-trifluoro-2-[3-(2,4,6-triiodophenoxy)carbonylbicyclo[2.2.2]oct-5-ene-2-carbonyl]oxypropane-1-sulfonic acid

3,3,3-trifluoro-2-[3-(2,4,6-triiodophenoxy)carbonylbicyclo[2.2.2]oct-5-ene-2-carbonyl]oxypropane-1-sulfonic acid (PubChem CID 134237578) has the molecular formula C19H16F3I3O7S and a molecular weight of 826.10 g/mol. Its IUPAC name is 3,3,3-trifluoro-2-[3-(2,4,6-triiodophenoxy)carbonylbicyclo[2.2.2]oct-5-ene-2-carbonyl]oxypropane-1-sulfonic acid.

Molecular Properties

• Compound Name: 3,3,3-trifluoro-2-[3-(2,4,6-triiodophenoxy)carbonylbicyclo[2.2.2]oct-5-ene-2-carbonyl]oxypropane-1-sulfonic acid
• PubChem CID: 134237578
• Molecular Formula: C19H16F3I3O7S
• Molecular Weight: 826.10 g/mol
• Exact Mass: 825.77
• IUPAC Name: 3,3,3-trifluoro-2-[3-(2,4,6-triiodophenoxy)carbonylbicyclo[2.2.2]oct-5-ene-2-carbonyl]oxypropane-1-sulfonic acid
• SMILES: O=C(Oc1c(I)cc(I)cc1I)C1C2C=CC(CC2)C1C(=O)OC(CS(=O)(=O)O)C(F)(F)F
• InChI: InChI=1S/C19H16F3I3O7S/c20-19(21,22)13(7-33(28,29)30)31-17(26)14-8-1-3-9(4-2-8)15(14)18(27)32-16-11(24)5-10(23)6-12(16)25/h1,3,5-6,8-9,13-15H,2,4,7H2,(H,28,29,30)
• InChIKey: OJCNRQFAIOTAHB-UHFFFAOYSA-N
• XLogP: 4.60
• TPSA: 106.97 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	826.10
LogP ≤ 5	4.60
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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 3,3,3-trifluoro-2-[3-(2,4,6-triiodophenoxy)carbonylbicyclo[2.2.2]oct-5-ene-2-carbonyl]oxypropane-1-sulfonic acid?

The IUPAC name of 3,3,3-trifluoro-2-[3-(2,4,6-triiodophenoxy)carbonylbicyclo[2.2.2]oct-5-ene-2-carbonyl]oxypropane-1-sulfonic acid (CID 134237578) is 3,3,3-trifluoro-2-[3-(2,4,6-triiodophenoxy)carbonylbicyclo[2.2.2]oct-5-ene-2-carbonyl]oxypropane-1-sulfonic acid.

What is the SMILES notation for 3,3,3-trifluoro-2-[3-(2,4,6-triiodophenoxy)carbonylbicyclo[2.2.2]oct-5-ene-2-carbonyl]oxypropane-1-sulfonic acid?

The canonical SMILES for 3,3,3-trifluoro-2-[3-(2,4,6-triiodophenoxy)carbonylbicyclo[2.2.2]oct-5-ene-2-carbonyl]oxypropane-1-sulfonic acid is O=C(Oc1c(I)cc(I)cc1I)C1C2C=CC(CC2)C1C(=O)OC(CS(=O)(=O)O)C(F)(F)F.

What is the InChIKey of 3,3,3-trifluoro-2-[3-(2,4,6-triiodophenoxy)carbonylbicyclo[2.2.2]oct-5-ene-2-carbonyl]oxypropane-1-sulfonic acid?

The InChIKey is OJCNRQFAIOTAHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16F3I3O7S/c20-19(21,22)13(7-33(28,29)30)31-17(26)14-8-1-3-9(4-2-8)15(14)18(27)32-16-11(24)5-10(23)6-12(16)25/h1,3,5-6,8-9,13-15H,2,4,7H2,(H,28,29,30).

What are the key properties of 3,3,3-trifluoro-2-[3-(2,4,6-triiodophenoxy)carbonylbicyclo[2.2.2]oct-5-ene-2-carbonyl]oxypropane-1-sulfonic acid?

3,3,3-trifluoro-2-[3-(2,4,6-triiodophenoxy)carbonylbicyclo[2.2.2]oct-5-ene-2-carbonyl]oxypropane-1-sulfonic acid has a molecular weight of 826.10 g/mol, XLogP of 4.60, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3,3,3-trifluoro-2-[3-(2,4,6-triiodophenoxy)carbonylbicyclo[2.2.2]oct-5-ene-2-carbonyl]oxypropane-1-sulfonic acid is sourced from PubChem (CID 134237578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).