3,3,3-trifluoro-2-[3-(2,4,6-triiodophenoxy)carbonyl-7-oxabicyclo[2.2.1]heptane-2-carbonyl]oxypropane-1-sulfonic acid

C17H14F3I3O8S — CID 134237590

About 3,3,3-trifluoro-2-[3-(2,4,6-triiodophenoxy)carbonyl-7-oxabicyclo[2.2.1]heptane-2-carbonyl]oxypropane-1-sulfonic acid

3,3,3-trifluoro-2-[3-(2,4,6-triiodophenoxy)carbonyl-7-oxabicyclo[2.2.1]heptane-2-carbonyl]oxypropane-1-sulfonic acid (PubChem CID 134237590) has the molecular formula C17H14F3I3O8S and a molecular weight of 816.06 g/mol. Its IUPAC name is 3,3,3-trifluoro-2-[3-(2,4,6-triiodophenoxy)carbonyl-7-oxabicyclo[2.2.1]heptane-2-carbonyl]oxypropane-1-sulfonic acid.

Molecular Properties

• Compound Name: 3,3,3-trifluoro-2-[3-(2,4,6-triiodophenoxy)carbonyl-7-oxabicyclo[2.2.1]heptane-2-carbonyl]oxypropane-1-sulfonic acid
• PubChem CID: 134237590
• Molecular Formula: C17H14F3I3O8S
• Molecular Weight: 816.06 g/mol
• Exact Mass: 815.75
• IUPAC Name: 3,3,3-trifluoro-2-[3-(2,4,6-triiodophenoxy)carbonyl-7-oxabicyclo[2.2.1]heptane-2-carbonyl]oxypropane-1-sulfonic acid
• SMILES: O=C(Oc1c(I)cc(I)cc1I)C1C2CCC(O2)C1C(=O)OC(CS(=O)(=O)O)C(F)(F)F
• InChI: InChI=1S/C17H14F3I3O8S/c18-17(19,20)11(5-32(26,27)28)30-15(24)12-9-1-2-10(29-9)13(12)16(25)31-14-7(22)3-6(21)4-8(14)23/h3-4,9-13H,1-2,5H2,(H,26,27,28)
• InChIKey: MBICLSSMGMQIAW-UHFFFAOYSA-N
• XLogP: 3.56
• TPSA: 116.20 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	816.06
LogP ≤ 5	3.56
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'iodine', '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)carbonyl-7-oxabicyclo[2.2.1]heptane-2-carbonyl]oxypropane-1-sulfonic acid?

The IUPAC name of 3,3,3-trifluoro-2-[3-(2,4,6-triiodophenoxy)carbonyl-7-oxabicyclo[2.2.1]heptane-2-carbonyl]oxypropane-1-sulfonic acid (CID 134237590) is 3,3,3-trifluoro-2-[3-(2,4,6-triiodophenoxy)carbonyl-7-oxabicyclo[2.2.1]heptane-2-carbonyl]oxypropane-1-sulfonic acid.

What is the SMILES notation for 3,3,3-trifluoro-2-[3-(2,4,6-triiodophenoxy)carbonyl-7-oxabicyclo[2.2.1]heptane-2-carbonyl]oxypropane-1-sulfonic acid?

The canonical SMILES for 3,3,3-trifluoro-2-[3-(2,4,6-triiodophenoxy)carbonyl-7-oxabicyclo[2.2.1]heptane-2-carbonyl]oxypropane-1-sulfonic acid is O=C(Oc1c(I)cc(I)cc1I)C1C2CCC(O2)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)carbonyl-7-oxabicyclo[2.2.1]heptane-2-carbonyl]oxypropane-1-sulfonic acid?

The InChIKey is MBICLSSMGMQIAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14F3I3O8S/c18-17(19,20)11(5-32(26,27)28)30-15(24)12-9-1-2-10(29-9)13(12)16(25)31-14-7(22)3-6(21)4-8(14)23/h3-4,9-13H,1-2,5H2,(H,26,27,28).

What are the key properties of 3,3,3-trifluoro-2-[3-(2,4,6-triiodophenoxy)carbonyl-7-oxabicyclo[2.2.1]heptane-2-carbonyl]oxypropane-1-sulfonic acid?

3,3,3-trifluoro-2-[3-(2,4,6-triiodophenoxy)carbonyl-7-oxabicyclo[2.2.1]heptane-2-carbonyl]oxypropane-1-sulfonic acid has a molecular weight of 816.06 g/mol, XLogP of 3.56, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3,3,3-trifluoro-2-[3-(2,4,6-triiodophenoxy)carbonyl-7-oxabicyclo[2.2.1]heptane-2-carbonyl]oxypropane-1-sulfonic acid is sourced from PubChem (CID 134237590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).