3,3,3-trifluoro-2-(trifluoromethyl)-2-[8-(2,4,6-triiodophenoxy)carbonylnaphthalene-1-carbonyl]oxypropane-1-sulfonate

C22H10F6I3O7S- — CID 140841667

About 3,3,3-trifluoro-2-(trifluoromethyl)-2-[8-(2,4,6-triiodophenoxy)carbonylnaphthalene-1-carbonyl]oxypropane-1-sulfonate

3,3,3-trifluoro-2-(trifluoromethyl)-2-[8-(2,4,6-triiodophenoxy)carbonylnaphthalene-1-carbonyl]oxypropane-1-sulfonate (PubChem CID 140841667) has the molecular formula C22H10F6I3O7S- and a molecular weight of 913.08 g/mol. Its IUPAC name is 3,3,3-trifluoro-2-(trifluoromethyl)-2-[8-(2,4,6-triiodophenoxy)carbonylnaphthalene-1-carbonyl]oxypropane-1-sulfonate.

Molecular Properties

• Compound Name: 3,3,3-trifluoro-2-(trifluoromethyl)-2-[8-(2,4,6-triiodophenoxy)carbonylnaphthalene-1-carbonyl]oxypropane-1-sulfonate
• PubChem CID: 140841667
• Molecular Formula: C22H10F6I3O7S-
• Molecular Weight: 913.08 g/mol
• Exact Mass: 912.72
• IUPAC Name: 3,3,3-trifluoro-2-(trifluoromethyl)-2-[8-(2,4,6-triiodophenoxy)carbonylnaphthalene-1-carbonyl]oxypropane-1-sulfonate
• SMILES: O=C(Oc1c(I)cc(I)cc1I)c1cccc2cccc(C(=O)OC(CS(=O)(=O)[O-])(C(F)(F)F)C(F)(F)F)c12
• InChI: InChI=1S/C22H11F6I3O7S/c23-21(24,25)20(22(26,27)28,9-39(34,35)36)38-19(33)13-6-2-4-10-3-1-5-12(16(10)13)18(32)37-17-14(30)7-11(29)8-15(17)31/h1-8H,9H2,(H,34,35,36)/p-1
• InChIKey: BXSZFOLZOWLSNP-UHFFFAOYSA-M
• XLogP: 6.44
• TPSA: 109.80 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	913.08
LogP ≤ 5	6.44
H-Bond Donors ≤ 5	0
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-(trifluoromethyl)-2-[8-(2,4,6-triiodophenoxy)carbonylnaphthalene-1-carbonyl]oxypropane-1-sulfonate?

The IUPAC name of 3,3,3-trifluoro-2-(trifluoromethyl)-2-[8-(2,4,6-triiodophenoxy)carbonylnaphthalene-1-carbonyl]oxypropane-1-sulfonate (CID 140841667) is 3,3,3-trifluoro-2-(trifluoromethyl)-2-[8-(2,4,6-triiodophenoxy)carbonylnaphthalene-1-carbonyl]oxypropane-1-sulfonate.

What is the SMILES notation for 3,3,3-trifluoro-2-(trifluoromethyl)-2-[8-(2,4,6-triiodophenoxy)carbonylnaphthalene-1-carbonyl]oxypropane-1-sulfonate?

The canonical SMILES for 3,3,3-trifluoro-2-(trifluoromethyl)-2-[8-(2,4,6-triiodophenoxy)carbonylnaphthalene-1-carbonyl]oxypropane-1-sulfonate is O=C(Oc1c(I)cc(I)cc1I)c1cccc2cccc(C(=O)OC(CS(=O)(=O)[O-])(C(F)(F)F)C(F)(F)F)c12.

What is the InChIKey of 3,3,3-trifluoro-2-(trifluoromethyl)-2-[8-(2,4,6-triiodophenoxy)carbonylnaphthalene-1-carbonyl]oxypropane-1-sulfonate?

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

What are the key properties of 3,3,3-trifluoro-2-(trifluoromethyl)-2-[8-(2,4,6-triiodophenoxy)carbonylnaphthalene-1-carbonyl]oxypropane-1-sulfonate?

3,3,3-trifluoro-2-(trifluoromethyl)-2-[8-(2,4,6-triiodophenoxy)carbonylnaphthalene-1-carbonyl]oxypropane-1-sulfonate has a molecular weight of 913.08 g/mol, XLogP of 6.44, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3,3,3-trifluoro-2-(trifluoromethyl)-2-[8-(2,4,6-triiodophenoxy)carbonylnaphthalene-1-carbonyl]oxypropane-1-sulfonate is sourced from PubChem (CID 140841667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).