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

C22H11F6I3O7S — CID 138455730

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

3,3,3-trifluoro-2-(trifluoromethyl)-2-[6-(2,4,6-triiodophenoxy)carbonylnaphthalene-2-carbonyl]oxypropane-1-sulfonic acid (PubChem CID 138455730) has the molecular formula C22H11F6I3O7S and a molecular weight of 914.09 g/mol. Its IUPAC name is 3,3,3-trifluoro-2-(trifluoromethyl)-2-[6-(2,4,6-triiodophenoxy)carbonylnaphthalene-2-carbonyl]oxypropane-1-sulfonic acid.

Molecular Properties

• Compound Name: 3,3,3-trifluoro-2-(trifluoromethyl)-2-[6-(2,4,6-triiodophenoxy)carbonylnaphthalene-2-carbonyl]oxypropane-1-sulfonic acid
• PubChem CID: 138455730
• Molecular Formula: C22H11F6I3O7S
• Molecular Weight: 914.09 g/mol
• Exact Mass: 913.73
• IUPAC Name: 3,3,3-trifluoro-2-(trifluoromethyl)-2-[6-(2,4,6-triiodophenoxy)carbonylnaphthalene-2-carbonyl]oxypropane-1-sulfonic acid
• SMILES: O=C(Oc1c(I)cc(I)cc1I)c1ccc2cc(C(=O)OC(CS(=O)(=O)O)(C(F)(F)F)C(F)(F)F)ccc2c1
• InChI: InChI=1S/C22H11F6I3O7S/c23-21(24,25)20(22(26,27)28,9-39(34,35)36)38-19(33)13-4-2-10-5-12(3-1-11(10)6-13)18(32)37-17-15(30)7-14(29)8-16(17)31/h1-8H,9H2,(H,34,35,36)
• InChIKey: SSHZLGCYVBNXLP-UHFFFAOYSA-N
• XLogP: 6.78
• TPSA: 106.97 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	914.09
LogP ≤ 5	6.78
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-[6-(2,4,6-triiodophenoxy)carbonylnaphthalene-2-carbonyl]oxypropane-1-sulfonic acid?

The IUPAC name of 3,3,3-trifluoro-2-(trifluoromethyl)-2-[6-(2,4,6-triiodophenoxy)carbonylnaphthalene-2-carbonyl]oxypropane-1-sulfonic acid (CID 138455730) is 3,3,3-trifluoro-2-(trifluoromethyl)-2-[6-(2,4,6-triiodophenoxy)carbonylnaphthalene-2-carbonyl]oxypropane-1-sulfonic acid.

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

The canonical SMILES for 3,3,3-trifluoro-2-(trifluoromethyl)-2-[6-(2,4,6-triiodophenoxy)carbonylnaphthalene-2-carbonyl]oxypropane-1-sulfonic acid is O=C(Oc1c(I)cc(I)cc1I)c1ccc2cc(C(=O)OC(CS(=O)(=O)O)(C(F)(F)F)C(F)(F)F)ccc2c1.

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

The InChIKey is SSHZLGCYVBNXLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H11F6I3O7S/c23-21(24,25)20(22(26,27)28,9-39(34,35)36)38-19(33)13-4-2-10-5-12(3-1-11(10)6-13)18(32)37-17-15(30)7-14(29)8-16(17)31/h1-8H,9H2,(H,34,35,36).

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

3,3,3-trifluoro-2-(trifluoromethyl)-2-[6-(2,4,6-triiodophenoxy)carbonylnaphthalene-2-carbonyl]oxypropane-1-sulfonic acid has a molecular weight of 914.09 g/mol, XLogP of 6.78, 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-[6-(2,4,6-triiodophenoxy)carbonylnaphthalene-2-carbonyl]oxypropane-1-sulfonic acid is sourced from PubChem (CID 138455730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).