About [S-(difluoromethyl)-N-[5-(dimethylamino)-2-[(1-ethyl-4,5-diisocyanoimidazol-2-yl)diazenyl]phenyl]sulfonimidoyl] hypofluorite
[S-(difluoromethyl)-N-[5-(dimethylamino)-2-[(1-ethyl-4,5-diisocyanoimidazol-2-yl)diazenyl]phenyl]sulfonimidoyl] hypofluorite (PubChem CID 20650799) has the molecular formula C16H15F3N8O2S
and a molecular weight of 440.41 g/mol. Its IUPAC name is [S-(difluoromethyl)-N-[5-(dimethylamino)-2-[(1-ethyl-4,5-diisocyanoimidazol-2-yl)diazenyl]phenyl]sulfonimidoyl] hypofluorite.
Molecular Properties
| Compound Name | [S-(difluoromethyl)-N-[5-(dimethylamino)-2-[(1-ethyl-4,5-diisocyanoimidazol-2-yl)diazenyl]phenyl]sulfonimidoyl] hypofluorite |
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| PubChem CID | 20650799 |
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| Molecular Formula | C16H15F3N8O2S |
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| Molecular Weight | 440.41 g/mol |
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| Exact Mass | 440.10 |
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| IUPAC Name | [S-(difluoromethyl)-N-[5-(dimethylamino)-2-[(1-ethyl-4,5-diisocyanoimidazol-2-yl)diazenyl]phenyl]sulfonimidoyl] hypofluorite |
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| SMILES | [C-]#[N+]c1nc(/N=N/c2ccc(N(C)C)cc2N=S(=O)(OF)C(F)F)n(CC)c1[N+]#[C-] |
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| InChI | InChI=1S/C16H15F3N8O2S/c1-6-27-14(21-3)13(20-2)22-16(27)24-23-11-8-7-10(26(4)5)9-12(11)25-30(28,29-19)15(17)18/h7-9,15H,6H2,1,4-5H3/b24-23+ |
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| InChIKey | RFMOZEPDBYTJBG-WCWDXBQESA-N |
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| XLogP | 5.62 |
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| TPSA | 93.16 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 30 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 440.41 |
| LogP ≤ 5 | 5.62 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of [S-(difluoromethyl)-N-[5-(dimethylamino)-2-[(1-ethyl-4,5-diisocyanoimidazol-2-yl)diazenyl]phenyl]sulfonimidoyl] hypofluorite?
The IUPAC name of [S-(difluoromethyl)-N-[5-(dimethylamino)-2-[(1-ethyl-4,5-diisocyanoimidazol-2-yl)diazenyl]phenyl]sulfonimidoyl] hypofluorite (CID 20650799) is [S-(difluoromethyl)-N-[5-(dimethylamino)-2-[(1-ethyl-4,5-diisocyanoimidazol-2-yl)diazenyl]phenyl]sulfonimidoyl] hypofluorite.
What is the SMILES notation for [S-(difluoromethyl)-N-[5-(dimethylamino)-2-[(1-ethyl-4,5-diisocyanoimidazol-2-yl)diazenyl]phenyl]sulfonimidoyl] hypofluorite?
The canonical SMILES for [S-(difluoromethyl)-N-[5-(dimethylamino)-2-[(1-ethyl-4,5-diisocyanoimidazol-2-yl)diazenyl]phenyl]sulfonimidoyl] hypofluorite is [C-]#[N+]c1nc(/N=N/c2ccc(N(C)C)cc2N=S(=O)(OF)C(F)F)n(CC)c1[N+]#[C-].
What is the InChIKey of [S-(difluoromethyl)-N-[5-(dimethylamino)-2-[(1-ethyl-4,5-diisocyanoimidazol-2-yl)diazenyl]phenyl]sulfonimidoyl] hypofluorite?
The InChIKey is RFMOZEPDBYTJBG-WCWDXBQESA-N. The full InChI is InChI=1S/C16H15F3N8O2S/c1-6-27-14(21-3)13(20-2)22-16(27)24-23-11-8-7-10(26(4)5)9-12(11)25-30(28,29-19)15(17)18/h7-9,15H,6H2,1,4-5H3/b24-23+.
What are the key properties of [S-(difluoromethyl)-N-[5-(dimethylamino)-2-[(1-ethyl-4,5-diisocyanoimidazol-2-yl)diazenyl]phenyl]sulfonimidoyl] hypofluorite?
[S-(difluoromethyl)-N-[5-(dimethylamino)-2-[(1-ethyl-4,5-diisocyanoimidazol-2-yl)diazenyl]phenyl]sulfonimidoyl] hypofluorite has a molecular weight of 440.41 g/mol, XLogP of 5.62, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [S-(difluoromethyl)-N-[5-(dimethylamino)-2-[(1-ethyl-4,5-diisocyanoimidazol-2-yl)diazenyl]phenyl]sulfonimidoyl] hypofluorite is sourced from PubChem (CID 20650799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).