2,3,5,6,7,8-hexafluoro-4-[2-(2,3,5-triiodobenzoyl)oxyethoxy]naphthalene-1-sulfonate

C19H6F6I3O6S- — CID 176596807

About 2,3,5,6,7,8-hexafluoro-4-[2-(2,3,5-triiodobenzoyl)oxyethoxy]naphthalene-1-sulfonate

2,3,5,6,7,8-hexafluoro-4-[2-(2,3,5-triiodobenzoyl)oxyethoxy]naphthalene-1-sulfonate (PubChem CID 176596807) has the molecular formula C19H6F6I3O6S- and a molecular weight of 857.02 g/mol. Its IUPAC name is 2,3,5,6,7,8-hexafluoro-4-[2-(2,3,5-triiodobenzoyl)oxyethoxy]naphthalene-1-sulfonate.

Molecular Properties

• Compound Name: 2,3,5,6,7,8-hexafluoro-4-[2-(2,3,5-triiodobenzoyl)oxyethoxy]naphthalene-1-sulfonate
• PubChem CID: 176596807
• Molecular Formula: C19H6F6I3O6S-
• Molecular Weight: 857.02 g/mol
• Exact Mass: 856.69
• IUPAC Name: 2,3,5,6,7,8-hexafluoro-4-[2-(2,3,5-triiodobenzoyl)oxyethoxy]naphthalene-1-sulfonate
• SMILES: O=C(OCCOc1c(F)c(F)c(S(=O)(=O)[O-])c2c(F)c(F)c(F)c(F)c12)c1cc(I)cc(I)c1I
• InChI: InChI=1S/C19H7F6I3O6S/c20-10-8-9(11(21)13(23)12(10)22)18(35(30,31)32)15(25)14(24)17(8)33-1-2-34-19(29)6-3-5(26)4-7(27)16(6)28/h3-4H,1-2H2,(H,30,31,32)/p-1
• InChIKey: WYSAOQSUZCTMKU-UHFFFAOYSA-M
• XLogP: 5.63
• TPSA: 92.73 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	857.02
LogP ≤ 5	5.63
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2,3,5,6,7,8-hexafluoro-4-[2-(2,3,5-triiodobenzoyl)oxyethoxy]naphthalene-1-sulfonate?

The IUPAC name of 2,3,5,6,7,8-hexafluoro-4-[2-(2,3,5-triiodobenzoyl)oxyethoxy]naphthalene-1-sulfonate (CID 176596807) is 2,3,5,6,7,8-hexafluoro-4-[2-(2,3,5-triiodobenzoyl)oxyethoxy]naphthalene-1-sulfonate.

What is the SMILES notation for 2,3,5,6,7,8-hexafluoro-4-[2-(2,3,5-triiodobenzoyl)oxyethoxy]naphthalene-1-sulfonate?

The canonical SMILES for 2,3,5,6,7,8-hexafluoro-4-[2-(2,3,5-triiodobenzoyl)oxyethoxy]naphthalene-1-sulfonate is O=C(OCCOc1c(F)c(F)c(S(=O)(=O)[O-])c2c(F)c(F)c(F)c(F)c12)c1cc(I)cc(I)c1I.

What is the InChIKey of 2,3,5,6,7,8-hexafluoro-4-[2-(2,3,5-triiodobenzoyl)oxyethoxy]naphthalene-1-sulfonate?

The InChIKey is WYSAOQSUZCTMKU-UHFFFAOYSA-M. The full InChI is InChI=1S/C19H7F6I3O6S/c20-10-8-9(11(21)13(23)12(10)22)18(35(30,31)32)15(25)14(24)17(8)33-1-2-34-19(29)6-3-5(26)4-7(27)16(6)28/h3-4H,1-2H2,(H,30,31,32)/p-1.

What are the key properties of 2,3,5,6,7,8-hexafluoro-4-[2-(2,3,5-triiodobenzoyl)oxyethoxy]naphthalene-1-sulfonate?

2,3,5,6,7,8-hexafluoro-4-[2-(2,3,5-triiodobenzoyl)oxyethoxy]naphthalene-1-sulfonate has a molecular weight of 857.02 g/mol, XLogP of 5.63, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2,3,5,6,7,8-hexafluoro-4-[2-(2,3,5-triiodobenzoyl)oxyethoxy]naphthalene-1-sulfonate is sourced from PubChem (CID 176596807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).