About [(Z)-[cyano-[4-[(Z)-C-cyano-N-(trifluoromethylsulfonyloxy)carbonimidoyl]phenyl]methylidene]amino] trifluoromethanesulfonate
[(Z)-[cyano-[4-[(Z)-C-cyano-N-(trifluoromethylsulfonyloxy)carbonimidoyl]phenyl]methylidene]amino] trifluoromethanesulfonate (PubChem CID 22934464) has the molecular formula C12H4F6N4O6S2
and a molecular weight of 478.31 g/mol. Its IUPAC name is [(Z)-[cyano-[4-[(Z)-C-cyano-N-(trifluoromethylsulfonyloxy)carbonimidoyl]phenyl]methylidene]amino] trifluoromethanesulfonate.
Molecular Properties
| Compound Name | [(Z)-[cyano-[4-[(Z)-C-cyano-N-(trifluoromethylsulfonyloxy)carbonimidoyl]phenyl]methylidene]amino] trifluoromethanesulfonate |
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| PubChem CID | 22934464 |
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| Molecular Formula | C12H4F6N4O6S2 |
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| Molecular Weight | 478.31 g/mol |
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| Exact Mass | 477.95 |
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| IUPAC Name | [(Z)-[cyano-[4-[(Z)-C-cyano-N-(trifluoromethylsulfonyloxy)carbonimidoyl]phenyl]methylidene]amino] trifluoromethanesulfonate |
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| SMILES | N#C/C(=N\OS(=O)(=O)C(F)(F)F)c1ccc(/C(C#N)=N/OS(=O)(=O)C(F)(F)F)cc1 |
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| InChI | InChI=1S/C12H4F6N4O6S2/c13-11(14,15)29(23,24)27-21-9(5-19)7-1-2-8(4-3-7)10(6-20)22-28-30(25,26)12(16,17)18/h1-4H/b21-9+,22-10+ |
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| InChIKey | GUCFVBNDAIRKJY-VGENTYGXSA-N |
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| XLogP | 1.87 |
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| TPSA | 159.04 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 10 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 30 |
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| Complexity | — |
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Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
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| MW ≤ 500 | 478.31 |
| LogP ≤ 5 | 1.87 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 10 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of [(Z)-[cyano-[4-[(Z)-C-cyano-N-(trifluoromethylsulfonyloxy)carbonimidoyl]phenyl]methylidene]amino] trifluoromethanesulfonate?
The IUPAC name of [(Z)-[cyano-[4-[(Z)-C-cyano-N-(trifluoromethylsulfonyloxy)carbonimidoyl]phenyl]methylidene]amino] trifluoromethanesulfonate (CID 22934464) is [(Z)-[cyano-[4-[(Z)-C-cyano-N-(trifluoromethylsulfonyloxy)carbonimidoyl]phenyl]methylidene]amino] trifluoromethanesulfonate.
What is the SMILES notation for [(Z)-[cyano-[4-[(Z)-C-cyano-N-(trifluoromethylsulfonyloxy)carbonimidoyl]phenyl]methylidene]amino] trifluoromethanesulfonate?
The canonical SMILES for [(Z)-[cyano-[4-[(Z)-C-cyano-N-(trifluoromethylsulfonyloxy)carbonimidoyl]phenyl]methylidene]amino] trifluoromethanesulfonate is N#C/C(=N\OS(=O)(=O)C(F)(F)F)c1ccc(/C(C#N)=N/OS(=O)(=O)C(F)(F)F)cc1.
What is the InChIKey of [(Z)-[cyano-[4-[(Z)-C-cyano-N-(trifluoromethylsulfonyloxy)carbonimidoyl]phenyl]methylidene]amino] trifluoromethanesulfonate?
The InChIKey is GUCFVBNDAIRKJY-VGENTYGXSA-N. The full InChI is InChI=1S/C12H4F6N4O6S2/c13-11(14,15)29(23,24)27-21-9(5-19)7-1-2-8(4-3-7)10(6-20)22-28-30(25,26)12(16,17)18/h1-4H/b21-9+,22-10+.
What are the key properties of [(Z)-[cyano-[4-[(Z)-C-cyano-N-(trifluoromethylsulfonyloxy)carbonimidoyl]phenyl]methylidene]amino] trifluoromethanesulfonate?
[(Z)-[cyano-[4-[(Z)-C-cyano-N-(trifluoromethylsulfonyloxy)carbonimidoyl]phenyl]methylidene]amino] trifluoromethanesulfonate has a molecular weight of 478.31 g/mol, XLogP of 1.87, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-[cyano-[4-[(Z)-C-cyano-N-(trifluoromethylsulfonyloxy)carbonimidoyl]phenyl]methylidene]amino] trifluoromethanesulfonate is sourced from PubChem (CID 22934464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).