About [1-[(E)-2,3-dimethyl-4-[1-(trifluoromethylsulfonyloxy)thiolan-1-yl]but-2-enyl]thiolan-1-yl] trifluoromethanesulfonate
[1-[(E)-2,3-dimethyl-4-[1-(trifluoromethylsulfonyloxy)thiolan-1-yl]but-2-enyl]thiolan-1-yl] trifluoromethanesulfonate (PubChem CID 134927517) has the molecular formula C16H26F6O6S4
and a molecular weight of 556.63 g/mol. Its IUPAC name is [1-[(E)-2,3-dimethyl-4-[1-(trifluoromethylsulfonyloxy)thiolan-1-yl]but-2-enyl]thiolan-1-yl] trifluoromethanesulfonate.
Molecular Properties
| Compound Name | [1-[(E)-2,3-dimethyl-4-[1-(trifluoromethylsulfonyloxy)thiolan-1-yl]but-2-enyl]thiolan-1-yl] trifluoromethanesulfonate |
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| PubChem CID | 134927517 |
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| Molecular Formula | C16H26F6O6S4 |
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| Molecular Weight | 556.63 g/mol |
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| Exact Mass | 556.05 |
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| IUPAC Name | [1-[(E)-2,3-dimethyl-4-[1-(trifluoromethylsulfonyloxy)thiolan-1-yl]but-2-enyl]thiolan-1-yl] trifluoromethanesulfonate |
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| SMILES | C/C(CS1(OS(=O)(=O)C(F)(F)F)CCCC1)=C(/C)CS1(OS(=O)(=O)C(F)(F)F)CCCC1 |
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| InChI | InChI=1S/C16H26F6O6S4/c1-13(11-29(7-3-4-8-29)27-31(23,24)15(17,18)19)14(2)12-30(9-5-6-10-30)28-32(25,26)16(20,21)22/h3-12H2,1-2H3/b14-13+ |
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| InChIKey | MUWMNFAYFFOYKA-BUHFOSPRSA-N |
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| XLogP | 5.08 |
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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 | 32 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 556.63 |
| LogP ≤ 5 | 5.08 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of [1-[(E)-2,3-dimethyl-4-[1-(trifluoromethylsulfonyloxy)thiolan-1-yl]but-2-enyl]thiolan-1-yl] trifluoromethanesulfonate?
The IUPAC name of [1-[(E)-2,3-dimethyl-4-[1-(trifluoromethylsulfonyloxy)thiolan-1-yl]but-2-enyl]thiolan-1-yl] trifluoromethanesulfonate (CID 134927517) is [1-[(E)-2,3-dimethyl-4-[1-(trifluoromethylsulfonyloxy)thiolan-1-yl]but-2-enyl]thiolan-1-yl] trifluoromethanesulfonate.
What is the SMILES notation for [1-[(E)-2,3-dimethyl-4-[1-(trifluoromethylsulfonyloxy)thiolan-1-yl]but-2-enyl]thiolan-1-yl] trifluoromethanesulfonate?
The canonical SMILES for [1-[(E)-2,3-dimethyl-4-[1-(trifluoromethylsulfonyloxy)thiolan-1-yl]but-2-enyl]thiolan-1-yl] trifluoromethanesulfonate is C/C(CS1(OS(=O)(=O)C(F)(F)F)CCCC1)=C(/C)CS1(OS(=O)(=O)C(F)(F)F)CCCC1.
What is the InChIKey of [1-[(E)-2,3-dimethyl-4-[1-(trifluoromethylsulfonyloxy)thiolan-1-yl]but-2-enyl]thiolan-1-yl] trifluoromethanesulfonate?
The InChIKey is MUWMNFAYFFOYKA-BUHFOSPRSA-N. The full InChI is InChI=1S/C16H26F6O6S4/c1-13(11-29(7-3-4-8-29)27-31(23,24)15(17,18)19)14(2)12-30(9-5-6-10-30)28-32(25,26)16(20,21)22/h3-12H2,1-2H3/b14-13+.
What are the key properties of [1-[(E)-2,3-dimethyl-4-[1-(trifluoromethylsulfonyloxy)thiolan-1-yl]but-2-enyl]thiolan-1-yl] trifluoromethanesulfonate?
[1-[(E)-2,3-dimethyl-4-[1-(trifluoromethylsulfonyloxy)thiolan-1-yl]but-2-enyl]thiolan-1-yl] trifluoromethanesulfonate has a molecular weight of 556.63 g/mol, XLogP of 5.08, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(E)-2,3-dimethyl-4-[1-(trifluoromethylsulfonyloxy)thiolan-1-yl]but-2-enyl]thiolan-1-yl] trifluoromethanesulfonate is sourced from PubChem (CID 134927517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).