[(4-acetyloxyphenyl)-[(4-acetyloxyphenyl)-(2,2,2-trifluoroacetyl)oxy-λ3-iodanyl]oxy-λ3-iodanyl] 2,2,2-trifluoroacetate

C20H14F6I2O9 — CID 10898005

About [(4-acetyloxyphenyl)-[(4-acetyloxyphenyl)-(2,2,2-trifluoroacetyl)oxy-λ3-iodanyl]oxy-λ3-iodanyl] 2,2,2-trifluoroacetate

[(4-acetyloxyphenyl)-[(4-acetyloxyphenyl)-(2,2,2-trifluoroacetyl)oxy-λ3-iodanyl]oxy-λ3-iodanyl] 2,2,2-trifluoroacetate (PubChem CID 10898005) has the molecular formula C20H14F6I2O9 and a molecular weight of 766.12 g/mol. Its IUPAC name is [(4-acetyloxyphenyl)-[(4-acetyloxyphenyl)-(2,2,2-trifluoroacetyl)oxy-λ3-iodanyl]oxy-λ3-iodanyl] 2,2,2-trifluoroacetate.

Molecular Properties

• Compound Name: [(4-acetyloxyphenyl)-[(4-acetyloxyphenyl)-(2,2,2-trifluoroacetyl)oxy-λ3-iodanyl]oxy-λ3-iodanyl] 2,2,2-trifluoroacetate
• PubChem CID: 10898005
• Molecular Formula: C20H14F6I2O9
• Molecular Weight: 766.12 g/mol
• Exact Mass: 765.86
• IUPAC Name: [(4-acetyloxyphenyl)-[(4-acetyloxyphenyl)-(2,2,2-trifluoroacetyl)oxy-λ3-iodanyl]oxy-λ3-iodanyl] 2,2,2-trifluoroacetate
• SMILES: CC(=O)Oc1ccc(I(OC(=O)C(F)(F)F)OI(OC(=O)C(F)(F)F)c2ccc(OC(C)=O)cc2)cc1
• InChI: InChI=1S/C20H14F6I2O9/c1-11(29)33-15-7-3-13(4-8-15)27(35-17(31)19(21,22)23)37-28(36-18(32)20(24,25)26)14-5-9-16(10-6-14)34-12(2)30/h3-10H,1-2H3
• InChIKey: WTCMIADCVIKHQQ-UHFFFAOYSA-N
• XLogP: 5.48
• TPSA: 114.43 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	766.12
LogP ≤ 5	5.48
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(4-acetyloxyphenyl)-[(4-acetyloxyphenyl)-(2,2,2-trifluoroacetyl)oxy-λ3-iodanyl]oxy-λ3-iodanyl] 2,2,2-trifluoroacetate?

The IUPAC name of [(4-acetyloxyphenyl)-[(4-acetyloxyphenyl)-(2,2,2-trifluoroacetyl)oxy-λ3-iodanyl]oxy-λ3-iodanyl] 2,2,2-trifluoroacetate (CID 10898005) is [(4-acetyloxyphenyl)-[(4-acetyloxyphenyl)-(2,2,2-trifluoroacetyl)oxy-λ3-iodanyl]oxy-λ3-iodanyl] 2,2,2-trifluoroacetate.

What is the SMILES notation for [(4-acetyloxyphenyl)-[(4-acetyloxyphenyl)-(2,2,2-trifluoroacetyl)oxy-λ3-iodanyl]oxy-λ3-iodanyl] 2,2,2-trifluoroacetate?

The canonical SMILES for [(4-acetyloxyphenyl)-[(4-acetyloxyphenyl)-(2,2,2-trifluoroacetyl)oxy-λ3-iodanyl]oxy-λ3-iodanyl] 2,2,2-trifluoroacetate is CC(=O)Oc1ccc(I(OC(=O)C(F)(F)F)OI(OC(=O)C(F)(F)F)c2ccc(OC(C)=O)cc2)cc1.

What is the InChIKey of [(4-acetyloxyphenyl)-[(4-acetyloxyphenyl)-(2,2,2-trifluoroacetyl)oxy-λ3-iodanyl]oxy-λ3-iodanyl] 2,2,2-trifluoroacetate?

The InChIKey is WTCMIADCVIKHQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14F6I2O9/c1-11(29)33-15-7-3-13(4-8-15)27(35-17(31)19(21,22)23)37-28(36-18(32)20(24,25)26)14-5-9-16(10-6-14)34-12(2)30/h3-10H,1-2H3.

What are the key properties of [(4-acetyloxyphenyl)-[(4-acetyloxyphenyl)-(2,2,2-trifluoroacetyl)oxy-λ3-iodanyl]oxy-λ3-iodanyl] 2,2,2-trifluoroacetate?

[(4-acetyloxyphenyl)-[(4-acetyloxyphenyl)-(2,2,2-trifluoroacetyl)oxy-λ3-iodanyl]oxy-λ3-iodanyl] 2,2,2-trifluoroacetate has a molecular weight of 766.12 g/mol, XLogP of 5.48, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(4-acetyloxyphenyl)-[(4-acetyloxyphenyl)-(2,2,2-trifluoroacetyl)oxy-λ3-iodanyl]oxy-λ3-iodanyl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 10898005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).