About [(3S)-3-[[4-[tert-butyl(dimethyl)silyl]oxyphenyl]methyl]-4-(1,3-dioxolan-2-yl)but-1-en-2-yl] trifluoromethanesulfonate
[(3S)-3-[[4-[tert-butyl(dimethyl)silyl]oxyphenyl]methyl]-4-(1,3-dioxolan-2-yl)but-1-en-2-yl] trifluoromethanesulfonate (PubChem CID 16723647) has the molecular formula C21H31F3O6SSi
and a molecular weight of 496.62 g/mol. Its IUPAC name is [(3S)-3-[[4-[tert-butyl(dimethyl)silyl]oxyphenyl]methyl]-4-(1,3-dioxolan-2-yl)but-1-en-2-yl] trifluoromethanesulfonate.
Molecular Properties
| Compound Name | [(3S)-3-[[4-[tert-butyl(dimethyl)silyl]oxyphenyl]methyl]-4-(1,3-dioxolan-2-yl)but-1-en-2-yl] trifluoromethanesulfonate |
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| PubChem CID | 16723647 |
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| Molecular Formula | C21H31F3O6SSi |
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| Molecular Weight | 496.62 g/mol |
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| Exact Mass | 496.16 |
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| IUPAC Name | [(3S)-3-[[4-[tert-butyl(dimethyl)silyl]oxyphenyl]methyl]-4-(1,3-dioxolan-2-yl)but-1-en-2-yl] trifluoromethanesulfonate |
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| SMILES | C=C(OS(=O)(=O)C(F)(F)F)[C@@H](Cc1ccc(O[Si](C)(C)C(C)(C)C)cc1)CC1OCCO1 |
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| InChI | InChI=1S/C21H31F3O6SSi/c1-15(29-31(25,26)21(22,23)24)17(14-19-27-11-12-28-19)13-16-7-9-18(10-8-16)30-32(5,6)20(2,3)4/h7-10,17,19H,1,11-14H2,2-6H3/t17-/m0/s1 |
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| InChIKey | DPOBFEUMKSZKDX-KRWDZBQOSA-N |
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| XLogP | 5.37 |
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| TPSA | 71.06 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 9 |
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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 | 496.62 |
| LogP ≤ 5 | 5.37 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', '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 [(3S)-3-[[4-[tert-butyl(dimethyl)silyl]oxyphenyl]methyl]-4-(1,3-dioxolan-2-yl)but-1-en-2-yl] trifluoromethanesulfonate?
The IUPAC name of [(3S)-3-[[4-[tert-butyl(dimethyl)silyl]oxyphenyl]methyl]-4-(1,3-dioxolan-2-yl)but-1-en-2-yl] trifluoromethanesulfonate (CID 16723647) is [(3S)-3-[[4-[tert-butyl(dimethyl)silyl]oxyphenyl]methyl]-4-(1,3-dioxolan-2-yl)but-1-en-2-yl] trifluoromethanesulfonate.
What is the SMILES notation for [(3S)-3-[[4-[tert-butyl(dimethyl)silyl]oxyphenyl]methyl]-4-(1,3-dioxolan-2-yl)but-1-en-2-yl] trifluoromethanesulfonate?
The canonical SMILES for [(3S)-3-[[4-[tert-butyl(dimethyl)silyl]oxyphenyl]methyl]-4-(1,3-dioxolan-2-yl)but-1-en-2-yl] trifluoromethanesulfonate is C=C(OS(=O)(=O)C(F)(F)F)[C@@H](Cc1ccc(O[Si](C)(C)C(C)(C)C)cc1)CC1OCCO1.
What is the InChIKey of [(3S)-3-[[4-[tert-butyl(dimethyl)silyl]oxyphenyl]methyl]-4-(1,3-dioxolan-2-yl)but-1-en-2-yl] trifluoromethanesulfonate?
The InChIKey is DPOBFEUMKSZKDX-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H31F3O6SSi/c1-15(29-31(25,26)21(22,23)24)17(14-19-27-11-12-28-19)13-16-7-9-18(10-8-16)30-32(5,6)20(2,3)4/h7-10,17,19H,1,11-14H2,2-6H3/t17-/m0/s1.
What are the key properties of [(3S)-3-[[4-[tert-butyl(dimethyl)silyl]oxyphenyl]methyl]-4-(1,3-dioxolan-2-yl)but-1-en-2-yl] trifluoromethanesulfonate?
[(3S)-3-[[4-[tert-butyl(dimethyl)silyl]oxyphenyl]methyl]-4-(1,3-dioxolan-2-yl)but-1-en-2-yl] trifluoromethanesulfonate has a molecular weight of 496.62 g/mol, XLogP of 5.37, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-[[4-[tert-butyl(dimethyl)silyl]oxyphenyl]methyl]-4-(1,3-dioxolan-2-yl)but-1-en-2-yl] trifluoromethanesulfonate is sourced from PubChem (CID 16723647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).