About [3-fluoro-4-[4-(4-methylcyclohexyl)-1-bicyclo[2.2.2]octanyl]-1-bicyclo[2.2.2]oct-2-enyl] trifluoromethanesulfonate
[3-fluoro-4-[4-(4-methylcyclohexyl)-1-bicyclo[2.2.2]octanyl]-1-bicyclo[2.2.2]oct-2-enyl] trifluoromethanesulfonate (PubChem CID 59480851) has the molecular formula C24H34F4O3S
and a molecular weight of 478.59 g/mol. Its IUPAC name is [3-fluoro-4-[4-(4-methylcyclohexyl)-1-bicyclo[2.2.2]octanyl]-1-bicyclo[2.2.2]oct-2-enyl] trifluoromethanesulfonate.
Molecular Properties
| Compound Name | [3-fluoro-4-[4-(4-methylcyclohexyl)-1-bicyclo[2.2.2]octanyl]-1-bicyclo[2.2.2]oct-2-enyl] trifluoromethanesulfonate |
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| PubChem CID | 59480851 |
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| Molecular Formula | C24H34F4O3S |
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| Molecular Weight | 478.59 g/mol |
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| Exact Mass | 478.22 |
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| IUPAC Name | [3-fluoro-4-[4-(4-methylcyclohexyl)-1-bicyclo[2.2.2]octanyl]-1-bicyclo[2.2.2]oct-2-enyl] trifluoromethanesulfonate |
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| SMILES | CC1CCC(C23CCC(C45CCC(OS(=O)(=O)C(F)(F)F)(C=C4F)CC5)(CC2)CC3)CC1 |
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| InChI | InChI=1S/C24H34F4O3S/c1-17-2-4-18(5-3-17)20-6-9-21(10-7-20,11-8-20)23-14-12-22(13-15-23,16-19(23)25)31-32(29,30)24(26,27)28/h16-18H,2-15H2,1H3 |
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| InChIKey | IPMHXSCDMUFXPY-UHFFFAOYSA-N |
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| XLogP | 7.19 |
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| TPSA | 43.37 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 3 |
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| Rotatable Bonds | 4 |
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| Heavy Atoms | 32 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 478.59 |
| LogP ≤ 5 | 7.19 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 3 |
Computed Properties (RDKit)
| Structural Alerts | {'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 [3-fluoro-4-[4-(4-methylcyclohexyl)-1-bicyclo[2.2.2]octanyl]-1-bicyclo[2.2.2]oct-2-enyl] trifluoromethanesulfonate?
The IUPAC name of [3-fluoro-4-[4-(4-methylcyclohexyl)-1-bicyclo[2.2.2]octanyl]-1-bicyclo[2.2.2]oct-2-enyl] trifluoromethanesulfonate (CID 59480851) is [3-fluoro-4-[4-(4-methylcyclohexyl)-1-bicyclo[2.2.2]octanyl]-1-bicyclo[2.2.2]oct-2-enyl] trifluoromethanesulfonate.
What is the SMILES notation for [3-fluoro-4-[4-(4-methylcyclohexyl)-1-bicyclo[2.2.2]octanyl]-1-bicyclo[2.2.2]oct-2-enyl] trifluoromethanesulfonate?
The canonical SMILES for [3-fluoro-4-[4-(4-methylcyclohexyl)-1-bicyclo[2.2.2]octanyl]-1-bicyclo[2.2.2]oct-2-enyl] trifluoromethanesulfonate is CC1CCC(C23CCC(C45CCC(OS(=O)(=O)C(F)(F)F)(C=C4F)CC5)(CC2)CC3)CC1.
What is the InChIKey of [3-fluoro-4-[4-(4-methylcyclohexyl)-1-bicyclo[2.2.2]octanyl]-1-bicyclo[2.2.2]oct-2-enyl] trifluoromethanesulfonate?
The InChIKey is IPMHXSCDMUFXPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34F4O3S/c1-17-2-4-18(5-3-17)20-6-9-21(10-7-20,11-8-20)23-14-12-22(13-15-23,16-19(23)25)31-32(29,30)24(26,27)28/h16-18H,2-15H2,1H3.
What are the key properties of [3-fluoro-4-[4-(4-methylcyclohexyl)-1-bicyclo[2.2.2]octanyl]-1-bicyclo[2.2.2]oct-2-enyl] trifluoromethanesulfonate?
[3-fluoro-4-[4-(4-methylcyclohexyl)-1-bicyclo[2.2.2]octanyl]-1-bicyclo[2.2.2]oct-2-enyl] trifluoromethanesulfonate has a molecular weight of 478.59 g/mol, XLogP of 7.19, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-fluoro-4-[4-(4-methylcyclohexyl)-1-bicyclo[2.2.2]octanyl]-1-bicyclo[2.2.2]oct-2-enyl] trifluoromethanesulfonate is sourced from PubChem (CID 59480851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).