2,6-diiodo-4-[2,3,4,5-tetraiodo-6-(2,3,4,5,6-pentafluorophenoxy)carbonylbenzoyl]oxybenzenesulfonic acid

C20H3F5I6O7S — CID 177131637

About 2,6-diiodo-4-[2,3,4,5-tetraiodo-6-(2,3,4,5,6-pentafluorophenoxy)carbonylbenzoyl]oxybenzenesulfonic acid

2,6-diiodo-4-[2,3,4,5-tetraiodo-6-(2,3,4,5,6-pentafluorophenoxy)carbonylbenzoyl]oxybenzenesulfonic acid (PubChem CID 177131637) has the molecular formula C20H3F5I6O7S and a molecular weight of 1243.72 g/mol. Its IUPAC name is 2,6-diiodo-4-[2,3,4,5-tetraiodo-6-(2,3,4,5,6-pentafluorophenoxy)carbonylbenzoyl]oxybenzenesulfonic acid.

Molecular Properties

• Compound Name: 2,6-diiodo-4-[2,3,4,5-tetraiodo-6-(2,3,4,5,6-pentafluorophenoxy)carbonylbenzoyl]oxybenzenesulfonic acid
• PubChem CID: 177131637
• Molecular Formula: C20H3F5I6O7S
• Molecular Weight: 1243.72 g/mol
• Exact Mass: 1243.38
• IUPAC Name: 2,6-diiodo-4-[2,3,4,5-tetraiodo-6-(2,3,4,5,6-pentafluorophenoxy)carbonylbenzoyl]oxybenzenesulfonic acid
• SMILES: O=C(Oc1cc(I)c(S(=O)(=O)O)c(I)c1)c1c(I)c(I)c(I)c(I)c1C(=O)Oc1c(F)c(F)c(F)c(F)c1F
• InChI: InChI=1S/C20H3F5I6O7S/c21-8-9(22)11(24)17(12(25)10(8)23)38-20(33)7-6(13(28)15(30)16(31)14(7)29)19(32)37-3-1-4(26)18(5(27)2-3)39(34,35)36/h1-2H,(H,34,35,36)
• InChIKey: LJCRWLKSSMKIEE-UHFFFAOYSA-N
• XLogP: 7.69
• TPSA: 106.97 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1243.72
LogP ≤ 5	7.69
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', '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 2,6-diiodo-4-[2,3,4,5-tetraiodo-6-(2,3,4,5,6-pentafluorophenoxy)carbonylbenzoyl]oxybenzenesulfonic acid?

The IUPAC name of 2,6-diiodo-4-[2,3,4,5-tetraiodo-6-(2,3,4,5,6-pentafluorophenoxy)carbonylbenzoyl]oxybenzenesulfonic acid (CID 177131637) is 2,6-diiodo-4-[2,3,4,5-tetraiodo-6-(2,3,4,5,6-pentafluorophenoxy)carbonylbenzoyl]oxybenzenesulfonic acid.

What is the SMILES notation for 2,6-diiodo-4-[2,3,4,5-tetraiodo-6-(2,3,4,5,6-pentafluorophenoxy)carbonylbenzoyl]oxybenzenesulfonic acid?

The canonical SMILES for 2,6-diiodo-4-[2,3,4,5-tetraiodo-6-(2,3,4,5,6-pentafluorophenoxy)carbonylbenzoyl]oxybenzenesulfonic acid is O=C(Oc1cc(I)c(S(=O)(=O)O)c(I)c1)c1c(I)c(I)c(I)c(I)c1C(=O)Oc1c(F)c(F)c(F)c(F)c1F.

What is the InChIKey of 2,6-diiodo-4-[2,3,4,5-tetraiodo-6-(2,3,4,5,6-pentafluorophenoxy)carbonylbenzoyl]oxybenzenesulfonic acid?

The InChIKey is LJCRWLKSSMKIEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H3F5I6O7S/c21-8-9(22)11(24)17(12(25)10(8)23)38-20(33)7-6(13(28)15(30)16(31)14(7)29)19(32)37-3-1-4(26)18(5(27)2-3)39(34,35)36/h1-2H,(H,34,35,36).

What are the key properties of 2,6-diiodo-4-[2,3,4,5-tetraiodo-6-(2,3,4,5,6-pentafluorophenoxy)carbonylbenzoyl]oxybenzenesulfonic acid?

2,6-diiodo-4-[2,3,4,5-tetraiodo-6-(2,3,4,5,6-pentafluorophenoxy)carbonylbenzoyl]oxybenzenesulfonic acid has a molecular weight of 1243.72 g/mol, XLogP of 7.69, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2,6-diiodo-4-[2,3,4,5-tetraiodo-6-(2,3,4,5,6-pentafluorophenoxy)carbonylbenzoyl]oxybenzenesulfonic acid is sourced from PubChem (CID 177131637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).