4-[3,5-diiodo-4-[2-(2,4,6-triiodo-3-oxidobenzoyl)oxyethoxy]benzoyl]oxy-2,3,5,6-tetrafluorobenzenesulfonate

C22H7F4I5O9S-2 — CID 176830313

About 4-[3,5-diiodo-4-[2-(2,4,6-triiodo-3-oxidobenzoyl)oxyethoxy]benzoyl]oxy-2,3,5,6-tetrafluorobenzenesulfonate

4-[3,5-diiodo-4-[2-(2,4,6-triiodo-3-oxidobenzoyl)oxyethoxy]benzoyl]oxy-2,3,5,6-tetrafluorobenzenesulfonate (PubChem CID 176830313) has the molecular formula C22H7F4I5O9S-2 and a molecular weight of 1157.87 g/mol. Its IUPAC name is 4-[3,5-diiodo-4-[2-(2,4,6-triiodo-3-oxidobenzoyl)oxyethoxy]benzoyl]oxy-2,3,5,6-tetrafluorobenzenesulfonate.

Molecular Properties

• Compound Name: 4-[3,5-diiodo-4-[2-(2,4,6-triiodo-3-oxidobenzoyl)oxyethoxy]benzoyl]oxy-2,3,5,6-tetrafluorobenzenesulfonate
• PubChem CID: 176830313
• Molecular Formula: C22H7F4I5O9S-2
• Molecular Weight: 1157.87 g/mol
• Exact Mass: 1157.50
• IUPAC Name: 4-[3,5-diiodo-4-[2-(2,4,6-triiodo-3-oxidobenzoyl)oxyethoxy]benzoyl]oxy-2,3,5,6-tetrafluorobenzenesulfonate
• SMILES: O=C(Oc1c(F)c(F)c(S(=O)(=O)[O-])c(F)c1F)c1cc(I)c(OCCOC(=O)c2c(I)cc(I)c([O-])c2I)c(I)c1
• InChI: InChI=1S/C22H9F4I5O9S/c23-12-14(25)20(41(35,36)37)15(26)13(24)19(12)40-21(33)6-3-9(29)18(10(30)4-6)38-1-2-39-22(34)11-7(27)5-8(28)17(32)16(11)31/h3-5,32H,1-2H2,(H,35,36,37)/p-2
• InChIKey: LPAATIIGFRHNIZ-UHFFFAOYSA-L
• XLogP: 5.70
• TPSA: 142.09 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1157.87
LogP ≤ 5	5.70
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'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 4-[3,5-diiodo-4-[2-(2,4,6-triiodo-3-oxidobenzoyl)oxyethoxy]benzoyl]oxy-2,3,5,6-tetrafluorobenzenesulfonate?

The IUPAC name of 4-[3,5-diiodo-4-[2-(2,4,6-triiodo-3-oxidobenzoyl)oxyethoxy]benzoyl]oxy-2,3,5,6-tetrafluorobenzenesulfonate (CID 176830313) is 4-[3,5-diiodo-4-[2-(2,4,6-triiodo-3-oxidobenzoyl)oxyethoxy]benzoyl]oxy-2,3,5,6-tetrafluorobenzenesulfonate.

What is the SMILES notation for 4-[3,5-diiodo-4-[2-(2,4,6-triiodo-3-oxidobenzoyl)oxyethoxy]benzoyl]oxy-2,3,5,6-tetrafluorobenzenesulfonate?

The canonical SMILES for 4-[3,5-diiodo-4-[2-(2,4,6-triiodo-3-oxidobenzoyl)oxyethoxy]benzoyl]oxy-2,3,5,6-tetrafluorobenzenesulfonate is O=C(Oc1c(F)c(F)c(S(=O)(=O)[O-])c(F)c1F)c1cc(I)c(OCCOC(=O)c2c(I)cc(I)c([O-])c2I)c(I)c1.

What is the InChIKey of 4-[3,5-diiodo-4-[2-(2,4,6-triiodo-3-oxidobenzoyl)oxyethoxy]benzoyl]oxy-2,3,5,6-tetrafluorobenzenesulfonate?

The InChIKey is LPAATIIGFRHNIZ-UHFFFAOYSA-L. The full InChI is InChI=1S/C22H9F4I5O9S/c23-12-14(25)20(41(35,36)37)15(26)13(24)19(12)40-21(33)6-3-9(29)18(10(30)4-6)38-1-2-39-22(34)11-7(27)5-8(28)17(32)16(11)31/h3-5,32H,1-2H2,(H,35,36,37)/p-2.

What are the key properties of 4-[3,5-diiodo-4-[2-(2,4,6-triiodo-3-oxidobenzoyl)oxyethoxy]benzoyl]oxy-2,3,5,6-tetrafluorobenzenesulfonate?

4-[3,5-diiodo-4-[2-(2,4,6-triiodo-3-oxidobenzoyl)oxyethoxy]benzoyl]oxy-2,3,5,6-tetrafluorobenzenesulfonate has a molecular weight of 1157.87 g/mol, XLogP of 5.70, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3,5-diiodo-4-[2-(2,4,6-triiodo-3-oxidobenzoyl)oxyethoxy]benzoyl]oxy-2,3,5,6-tetrafluorobenzenesulfonate is sourced from PubChem (CID 176830313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).