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

C18H9F6I3O7S — CID 134237637

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

3,3,3-trifluoro-2-(trifluoromethyl)-2-[2-(2,4,6-triiodophenoxy)carbonylbenzoyl]oxypropane-1-sulfonic acid (PubChem CID 134237637) has the molecular formula C18H9F6I3O7S and a molecular weight of 864.03 g/mol. Its IUPAC name is 3,3,3-trifluoro-2-(trifluoromethyl)-2-[2-(2,4,6-triiodophenoxy)carbonylbenzoyl]oxypropane-1-sulfonic acid.

Molecular Properties

• Compound Name: 3,3,3-trifluoro-2-(trifluoromethyl)-2-[2-(2,4,6-triiodophenoxy)carbonylbenzoyl]oxypropane-1-sulfonic acid
• PubChem CID: 134237637
• Molecular Formula: C18H9F6I3O7S
• Molecular Weight: 864.03 g/mol
• Exact Mass: 863.71
• IUPAC Name: 3,3,3-trifluoro-2-(trifluoromethyl)-2-[2-(2,4,6-triiodophenoxy)carbonylbenzoyl]oxypropane-1-sulfonic acid
• SMILES: O=C(Oc1c(I)cc(I)cc1I)c1ccccc1C(=O)OC(CS(=O)(=O)O)(C(F)(F)F)C(F)(F)F
• InChI: InChI=1S/C18H9F6I3O7S/c19-17(20,21)16(18(22,23)24,7-35(30,31)32)34-15(29)10-4-2-1-3-9(10)14(28)33-13-11(26)5-8(25)6-12(13)27/h1-6H,7H2,(H,30,31,32)
• InChIKey: IKGUZZTUIHANGS-UHFFFAOYSA-N
• XLogP: 5.63
• TPSA: 106.97 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	864.03
LogP ≤ 5	5.63
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-(trifluoromethyl)-2-[2-(2,4,6-triiodophenoxy)carbonylbenzoyl]oxypropane-1-sulfonic acid?

The IUPAC name of 3,3,3-trifluoro-2-(trifluoromethyl)-2-[2-(2,4,6-triiodophenoxy)carbonylbenzoyl]oxypropane-1-sulfonic acid (CID 134237637) is 3,3,3-trifluoro-2-(trifluoromethyl)-2-[2-(2,4,6-triiodophenoxy)carbonylbenzoyl]oxypropane-1-sulfonic acid.

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

The canonical SMILES for 3,3,3-trifluoro-2-(trifluoromethyl)-2-[2-(2,4,6-triiodophenoxy)carbonylbenzoyl]oxypropane-1-sulfonic acid is O=C(Oc1c(I)cc(I)cc1I)c1ccccc1C(=O)OC(CS(=O)(=O)O)(C(F)(F)F)C(F)(F)F.

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

The InChIKey is IKGUZZTUIHANGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H9F6I3O7S/c19-17(20,21)16(18(22,23)24,7-35(30,31)32)34-15(29)10-4-2-1-3-9(10)14(28)33-13-11(26)5-8(25)6-12(13)27/h1-6H,7H2,(H,30,31,32).

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

3,3,3-trifluoro-2-(trifluoromethyl)-2-[2-(2,4,6-triiodophenoxy)carbonylbenzoyl]oxypropane-1-sulfonic acid has a molecular weight of 864.03 g/mol, XLogP of 5.63, 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-(trifluoromethyl)-2-[2-(2,4,6-triiodophenoxy)carbonylbenzoyl]oxypropane-1-sulfonic acid is sourced from PubChem (CID 134237637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).