3,3,3-trifluoro-2-[4-(2,4,6-triiodophenoxy)carbonylbenzoyl]oxypropane-1-sulfonic acid

C17H10F3I3O7S — CID 134237554

About 3,3,3-trifluoro-2-[4-(2,4,6-triiodophenoxy)carbonylbenzoyl]oxypropane-1-sulfonic acid

3,3,3-trifluoro-2-[4-(2,4,6-triiodophenoxy)carbonylbenzoyl]oxypropane-1-sulfonic acid (PubChem CID 134237554) has the molecular formula C17H10F3I3O7S and a molecular weight of 796.03 g/mol. Its IUPAC name is 3,3,3-trifluoro-2-[4-(2,4,6-triiodophenoxy)carbonylbenzoyl]oxypropane-1-sulfonic acid.

Molecular Properties

• Compound Name: 3,3,3-trifluoro-2-[4-(2,4,6-triiodophenoxy)carbonylbenzoyl]oxypropane-1-sulfonic acid
• PubChem CID: 134237554
• Molecular Formula: C17H10F3I3O7S
• Molecular Weight: 796.03 g/mol
• Exact Mass: 795.72
• IUPAC Name: 3,3,3-trifluoro-2-[4-(2,4,6-triiodophenoxy)carbonylbenzoyl]oxypropane-1-sulfonic acid
• SMILES: O=C(Oc1c(I)cc(I)cc1I)c1ccc(C(=O)OC(CS(=O)(=O)O)C(F)(F)F)cc1
• InChI: InChI=1S/C17H10F3I3O7S/c18-17(19,20)13(7-31(26,27)28)29-15(24)8-1-3-9(4-2-8)16(25)30-14-11(22)5-10(21)6-12(14)23/h1-6,13H,7H2,(H,26,27,28)
• InChIKey: TWNIHIVZYIRDCE-UHFFFAOYSA-N
• XLogP: 4.70
• TPSA: 106.97 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	796.03
LogP ≤ 5	4.70
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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-[4-(2,4,6-triiodophenoxy)carbonylbenzoyl]oxypropane-1-sulfonic acid?

The IUPAC name of 3,3,3-trifluoro-2-[4-(2,4,6-triiodophenoxy)carbonylbenzoyl]oxypropane-1-sulfonic acid (CID 134237554) is 3,3,3-trifluoro-2-[4-(2,4,6-triiodophenoxy)carbonylbenzoyl]oxypropane-1-sulfonic acid.

What is the SMILES notation for 3,3,3-trifluoro-2-[4-(2,4,6-triiodophenoxy)carbonylbenzoyl]oxypropane-1-sulfonic acid?

The canonical SMILES for 3,3,3-trifluoro-2-[4-(2,4,6-triiodophenoxy)carbonylbenzoyl]oxypropane-1-sulfonic acid is O=C(Oc1c(I)cc(I)cc1I)c1ccc(C(=O)OC(CS(=O)(=O)O)C(F)(F)F)cc1.

What is the InChIKey of 3,3,3-trifluoro-2-[4-(2,4,6-triiodophenoxy)carbonylbenzoyl]oxypropane-1-sulfonic acid?

The InChIKey is TWNIHIVZYIRDCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10F3I3O7S/c18-17(19,20)13(7-31(26,27)28)29-15(24)8-1-3-9(4-2-8)16(25)30-14-11(22)5-10(21)6-12(14)23/h1-6,13H,7H2,(H,26,27,28).

What are the key properties of 3,3,3-trifluoro-2-[4-(2,4,6-triiodophenoxy)carbonylbenzoyl]oxypropane-1-sulfonic acid?

3,3,3-trifluoro-2-[4-(2,4,6-triiodophenoxy)carbonylbenzoyl]oxypropane-1-sulfonic acid has a molecular weight of 796.03 g/mol, XLogP of 4.70, 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-[4-(2,4,6-triiodophenoxy)carbonylbenzoyl]oxypropane-1-sulfonic acid is sourced from PubChem (CID 134237554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).