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

C21H9F5I3O7S- — CID 140841689

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

1,1,3,3,3-pentafluoro-2-[8-(2,4,6-triiodophenoxy)carbonylnaphthalene-1-carbonyl]oxypropane-1-sulfonate (PubChem CID 140841689) has the molecular formula C21H9F5I3O7S- and a molecular weight of 881.06 g/mol. Its IUPAC name is 1,1,3,3,3-pentafluoro-2-[8-(2,4,6-triiodophenoxy)carbonylnaphthalene-1-carbonyl]oxypropane-1-sulfonate.

Molecular Properties

• Compound Name: 1,1,3,3,3-pentafluoro-2-[8-(2,4,6-triiodophenoxy)carbonylnaphthalene-1-carbonyl]oxypropane-1-sulfonate
• PubChem CID: 140841689
• Molecular Formula: C21H9F5I3O7S-
• Molecular Weight: 881.06 g/mol
• Exact Mass: 880.71
• IUPAC Name: 1,1,3,3,3-pentafluoro-2-[8-(2,4,6-triiodophenoxy)carbonylnaphthalene-1-carbonyl]oxypropane-1-sulfonate
• SMILES: O=C(Oc1c(I)cc(I)cc1I)c1cccc2cccc(C(=O)OC(C(F)(F)F)C(F)(F)S(=O)(=O)[O-])c12
• InChI: InChI=1S/C21H10F5I3O7S/c22-20(23,24)19(21(25,26)37(32,33)34)36-18(31)12-6-2-4-9-3-1-5-11(15(9)12)17(30)35-16-13(28)7-10(27)8-14(16)29/h1-8,19H,(H,32,33,34)/p-1
• InChIKey: WHKCAYLAJNABLM-UHFFFAOYSA-M
• XLogP: 6.10
• TPSA: 109.80 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	881.06
LogP ≤ 5	6.10
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 1,1,3,3,3-pentafluoro-2-[8-(2,4,6-triiodophenoxy)carbonylnaphthalene-1-carbonyl]oxypropane-1-sulfonate?

The IUPAC name of 1,1,3,3,3-pentafluoro-2-[8-(2,4,6-triiodophenoxy)carbonylnaphthalene-1-carbonyl]oxypropane-1-sulfonate (CID 140841689) is 1,1,3,3,3-pentafluoro-2-[8-(2,4,6-triiodophenoxy)carbonylnaphthalene-1-carbonyl]oxypropane-1-sulfonate.

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

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

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

The InChIKey is WHKCAYLAJNABLM-UHFFFAOYSA-M. The full InChI is InChI=1S/C21H10F5I3O7S/c22-20(23,24)19(21(25,26)37(32,33)34)36-18(31)12-6-2-4-9-3-1-5-11(15(9)12)17(30)35-16-13(28)7-10(27)8-14(16)29/h1-8,19H,(H,32,33,34)/p-1.

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

1,1,3,3,3-pentafluoro-2-[8-(2,4,6-triiodophenoxy)carbonylnaphthalene-1-carbonyl]oxypropane-1-sulfonate has a molecular weight of 881.06 g/mol, XLogP of 6.10, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1,1,3,3,3-pentafluoro-2-[8-(2,4,6-triiodophenoxy)carbonylnaphthalene-1-carbonyl]oxypropane-1-sulfonate is sourced from PubChem (CID 140841689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).