About [(E)-2-(trifluoromethylsulfonyloxy)ethenyl]-[4-[(E)-2-(trifluoromethylsulfonyloxy)ethenyl]iodoniophenyl]iodanium
[(E)-2-(trifluoromethylsulfonyloxy)ethenyl]-[4-[(E)-2-(trifluoromethylsulfonyloxy)ethenyl]iodoniophenyl]iodanium (PubChem CID 101039933) has the molecular formula C12H8F6I2O6S2+2
and a molecular weight of 680.12 g/mol. Its IUPAC name is [(E)-2-(trifluoromethylsulfonyloxy)ethenyl]-[4-[(E)-2-(trifluoromethylsulfonyloxy)ethenyl]iodoniophenyl]iodanium.
Molecular Properties
| Compound Name | [(E)-2-(trifluoromethylsulfonyloxy)ethenyl]-[4-[(E)-2-(trifluoromethylsulfonyloxy)ethenyl]iodoniophenyl]iodanium |
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| PubChem CID | 101039933 |
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| Molecular Formula | C12H8F6I2O6S2+2 |
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| Molecular Weight | 680.12 g/mol |
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| Exact Mass | 679.77 |
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| IUPAC Name | [(E)-2-(trifluoromethylsulfonyloxy)ethenyl]-[4-[(E)-2-(trifluoromethylsulfonyloxy)ethenyl]iodoniophenyl]iodanium |
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| SMILES | O=S(=O)(O/C=C/[I+]c1ccc([I+]/C=C/OS(=O)(=O)C(F)(F)F)cc1)C(F)(F)F |
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| InChI | InChI=1S/C12H8F6I2O6S2/c13-11(14,15)27(21,22)25-7-5-19-9-1-2-10(4-3-9)20-6-8-26-28(23,24)12(16,17)18/h1-8H/q+2/b7-5+,8-6+ |
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| InChIKey | AVZBXFIGWPQREQ-KQQUZDAGSA-N |
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| XLogP | -3.12 |
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| TPSA | 86.74 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 28 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
|---|
| MW ≤ 500 | 680.12 |
| LogP ≤ 5 | -3.12 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of [(E)-2-(trifluoromethylsulfonyloxy)ethenyl]-[4-[(E)-2-(trifluoromethylsulfonyloxy)ethenyl]iodoniophenyl]iodanium?
The IUPAC name of [(E)-2-(trifluoromethylsulfonyloxy)ethenyl]-[4-[(E)-2-(trifluoromethylsulfonyloxy)ethenyl]iodoniophenyl]iodanium (CID 101039933) is [(E)-2-(trifluoromethylsulfonyloxy)ethenyl]-[4-[(E)-2-(trifluoromethylsulfonyloxy)ethenyl]iodoniophenyl]iodanium.
What is the SMILES notation for [(E)-2-(trifluoromethylsulfonyloxy)ethenyl]-[4-[(E)-2-(trifluoromethylsulfonyloxy)ethenyl]iodoniophenyl]iodanium?
The canonical SMILES for [(E)-2-(trifluoromethylsulfonyloxy)ethenyl]-[4-[(E)-2-(trifluoromethylsulfonyloxy)ethenyl]iodoniophenyl]iodanium is O=S(=O)(O/C=C/[I+]c1ccc([I+]/C=C/OS(=O)(=O)C(F)(F)F)cc1)C(F)(F)F.
What is the InChIKey of [(E)-2-(trifluoromethylsulfonyloxy)ethenyl]-[4-[(E)-2-(trifluoromethylsulfonyloxy)ethenyl]iodoniophenyl]iodanium?
The InChIKey is AVZBXFIGWPQREQ-KQQUZDAGSA-N. The full InChI is InChI=1S/C12H8F6I2O6S2/c13-11(14,15)27(21,22)25-7-5-19-9-1-2-10(4-3-9)20-6-8-26-28(23,24)12(16,17)18/h1-8H/q+2/b7-5+,8-6+.
What are the key properties of [(E)-2-(trifluoromethylsulfonyloxy)ethenyl]-[4-[(E)-2-(trifluoromethylsulfonyloxy)ethenyl]iodoniophenyl]iodanium?
[(E)-2-(trifluoromethylsulfonyloxy)ethenyl]-[4-[(E)-2-(trifluoromethylsulfonyloxy)ethenyl]iodoniophenyl]iodanium has a molecular weight of 680.12 g/mol, XLogP of -3.12, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-2-(trifluoromethylsulfonyloxy)ethenyl]-[4-[(E)-2-(trifluoromethylsulfonyloxy)ethenyl]iodoniophenyl]iodanium is sourced from PubChem (CID 101039933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).