About [6,6-bis[[3-tri(propan-2-yl)silyloxyphenyl]methyl]cyclohexen-1-yl] trifluoromethanesulfonate
[6,6-bis[[3-tri(propan-2-yl)silyloxyphenyl]methyl]cyclohexen-1-yl] trifluoromethanesulfonate (PubChem CID 44603937) has the molecular formula C39H61F3O5SSi2
and a molecular weight of 755.15 g/mol. Its IUPAC name is [6,6-bis[[3-tri(propan-2-yl)silyloxyphenyl]methyl]cyclohexen-1-yl] trifluoromethanesulfonate.
Molecular Properties
| Compound Name | [6,6-bis[[3-tri(propan-2-yl)silyloxyphenyl]methyl]cyclohexen-1-yl] trifluoromethanesulfonate |
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| PubChem CID | 44603937 |
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| Molecular Formula | C39H61F3O5SSi2 |
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| Molecular Weight | 755.15 g/mol |
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| Exact Mass | 754.37 |
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| IUPAC Name | [6,6-bis[[3-tri(propan-2-yl)silyloxyphenyl]methyl]cyclohexen-1-yl] trifluoromethanesulfonate |
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| SMILES | CC(C)[Si](Oc1cccc(CC2(Cc3cccc(O[Si](C(C)C)(C(C)C)C(C)C)c3)CCCC=C2OS(=O)(=O)C(F)(F)F)c1)(C(C)C)C(C)C |
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| InChI | InChI=1S/C39H61F3O5SSi2/c1-27(2)49(28(3)4,29(5)6)46-35-19-15-17-33(23-35)25-38(22-14-13-21-37(38)45-48(43,44)39(40,41)42)26-34-18-16-20-36(24-34)47-50(30(7)8,31(9)10)32(11)12/h15-21,23-24,27-32H,13-14,22,25-26H2,1-12H3 |
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| InChIKey | HKUXIDNFVFUOAJ-UHFFFAOYSA-N |
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| XLogP | 12.50 |
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| TPSA | 61.83 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 16 |
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| Heavy Atoms | 50 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 755.15 |
| LogP ≤ 5 | 12.50 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'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 [6,6-bis[[3-tri(propan-2-yl)silyloxyphenyl]methyl]cyclohexen-1-yl] trifluoromethanesulfonate?
The IUPAC name of [6,6-bis[[3-tri(propan-2-yl)silyloxyphenyl]methyl]cyclohexen-1-yl] trifluoromethanesulfonate (CID 44603937) is [6,6-bis[[3-tri(propan-2-yl)silyloxyphenyl]methyl]cyclohexen-1-yl] trifluoromethanesulfonate.
What is the SMILES notation for [6,6-bis[[3-tri(propan-2-yl)silyloxyphenyl]methyl]cyclohexen-1-yl] trifluoromethanesulfonate?
The canonical SMILES for [6,6-bis[[3-tri(propan-2-yl)silyloxyphenyl]methyl]cyclohexen-1-yl] trifluoromethanesulfonate is CC(C)[Si](Oc1cccc(CC2(Cc3cccc(O[Si](C(C)C)(C(C)C)C(C)C)c3)CCCC=C2OS(=O)(=O)C(F)(F)F)c1)(C(C)C)C(C)C.
What is the InChIKey of [6,6-bis[[3-tri(propan-2-yl)silyloxyphenyl]methyl]cyclohexen-1-yl] trifluoromethanesulfonate?
The InChIKey is HKUXIDNFVFUOAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H61F3O5SSi2/c1-27(2)49(28(3)4,29(5)6)46-35-19-15-17-33(23-35)25-38(22-14-13-21-37(38)45-48(43,44)39(40,41)42)26-34-18-16-20-36(24-34)47-50(30(7)8,31(9)10)32(11)12/h15-21,23-24,27-32H,13-14,22,25-26H2,1-12H3.
What are the key properties of [6,6-bis[[3-tri(propan-2-yl)silyloxyphenyl]methyl]cyclohexen-1-yl] trifluoromethanesulfonate?
[6,6-bis[[3-tri(propan-2-yl)silyloxyphenyl]methyl]cyclohexen-1-yl] trifluoromethanesulfonate has a molecular weight of 755.15 g/mol, XLogP of 12.50, 16 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [6,6-bis[[3-tri(propan-2-yl)silyloxyphenyl]methyl]cyclohexen-1-yl] trifluoromethanesulfonate is sourced from PubChem (CID 44603937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).