About [5-[tert-butyl(diphenyl)silyl]oxy-2-prop-2-enyl-3-(trifluoromethylsulfonyloxy)phenyl] trifluoromethanesulfonate
[5-[tert-butyl(diphenyl)silyl]oxy-2-prop-2-enyl-3-(trifluoromethylsulfonyloxy)phenyl] trifluoromethanesulfonate (PubChem CID 135011141) has the molecular formula C27H26F6O7S2Si
and a molecular weight of 668.71 g/mol. Its IUPAC name is [5-[tert-butyl(diphenyl)silyl]oxy-2-prop-2-enyl-3-(trifluoromethylsulfonyloxy)phenyl] trifluoromethanesulfonate.
Molecular Properties
| Compound Name | [5-[tert-butyl(diphenyl)silyl]oxy-2-prop-2-enyl-3-(trifluoromethylsulfonyloxy)phenyl] trifluoromethanesulfonate |
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| PubChem CID | 135011141 |
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| Molecular Formula | C27H26F6O7S2Si |
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| Molecular Weight | 668.71 g/mol |
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| Exact Mass | 668.08 |
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| IUPAC Name | [5-[tert-butyl(diphenyl)silyl]oxy-2-prop-2-enyl-3-(trifluoromethylsulfonyloxy)phenyl] trifluoromethanesulfonate |
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| SMILES | C=CCc1c(OS(=O)(=O)C(F)(F)F)cc(O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)cc1OS(=O)(=O)C(F)(F)F |
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| InChI | InChI=1S/C27H26F6O7S2Si/c1-5-12-22-23(38-41(34,35)26(28,29)30)17-19(18-24(22)39-42(36,37)27(31,32)33)40-43(25(2,3)4,20-13-8-6-9-14-20)21-15-10-7-11-16-21/h5-11,13-18H,1,12H2,2-4H3 |
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| InChIKey | XJSQVOGEJFVNJB-UHFFFAOYSA-N |
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| XLogP | 5.81 |
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| TPSA | 95.97 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 10 |
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| Heavy Atoms | 43 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 668.71 |
| LogP ≤ 5 | 5.81 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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 [5-[tert-butyl(diphenyl)silyl]oxy-2-prop-2-enyl-3-(trifluoromethylsulfonyloxy)phenyl] trifluoromethanesulfonate?
The IUPAC name of [5-[tert-butyl(diphenyl)silyl]oxy-2-prop-2-enyl-3-(trifluoromethylsulfonyloxy)phenyl] trifluoromethanesulfonate (CID 135011141) is [5-[tert-butyl(diphenyl)silyl]oxy-2-prop-2-enyl-3-(trifluoromethylsulfonyloxy)phenyl] trifluoromethanesulfonate.
What is the SMILES notation for [5-[tert-butyl(diphenyl)silyl]oxy-2-prop-2-enyl-3-(trifluoromethylsulfonyloxy)phenyl] trifluoromethanesulfonate?
The canonical SMILES for [5-[tert-butyl(diphenyl)silyl]oxy-2-prop-2-enyl-3-(trifluoromethylsulfonyloxy)phenyl] trifluoromethanesulfonate is C=CCc1c(OS(=O)(=O)C(F)(F)F)cc(O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)cc1OS(=O)(=O)C(F)(F)F.
What is the InChIKey of [5-[tert-butyl(diphenyl)silyl]oxy-2-prop-2-enyl-3-(trifluoromethylsulfonyloxy)phenyl] trifluoromethanesulfonate?
The InChIKey is XJSQVOGEJFVNJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26F6O7S2Si/c1-5-12-22-23(38-41(34,35)26(28,29)30)17-19(18-24(22)39-42(36,37)27(31,32)33)40-43(25(2,3)4,20-13-8-6-9-14-20)21-15-10-7-11-16-21/h5-11,13-18H,1,12H2,2-4H3.
What are the key properties of [5-[tert-butyl(diphenyl)silyl]oxy-2-prop-2-enyl-3-(trifluoromethylsulfonyloxy)phenyl] trifluoromethanesulfonate?
[5-[tert-butyl(diphenyl)silyl]oxy-2-prop-2-enyl-3-(trifluoromethylsulfonyloxy)phenyl] trifluoromethanesulfonate has a molecular weight of 668.71 g/mol, XLogP of 5.81, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[tert-butyl(diphenyl)silyl]oxy-2-prop-2-enyl-3-(trifluoromethylsulfonyloxy)phenyl] trifluoromethanesulfonate is sourced from PubChem (CID 135011141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).