About [2-fluoro-3-(phenylmethoxymethoxy)-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl] trifluoromethanesulfonate
[2-fluoro-3-(phenylmethoxymethoxy)-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl] trifluoromethanesulfonate (PubChem CID 164535080) has the molecular formula C30H34F4O5SSi
and a molecular weight of 610.74 g/mol. Its IUPAC name is [2-fluoro-3-(phenylmethoxymethoxy)-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl] trifluoromethanesulfonate.
Molecular Properties
| Compound Name | [2-fluoro-3-(phenylmethoxymethoxy)-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl] trifluoromethanesulfonate |
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| PubChem CID | 164535080 |
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| Molecular Formula | C30H34F4O5SSi |
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| Molecular Weight | 610.74 g/mol |
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| Exact Mass | 610.18 |
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| IUPAC Name | [2-fluoro-3-(phenylmethoxymethoxy)-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl] trifluoromethanesulfonate |
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| SMILES | CC(C)[Si](C#Cc1cccc2cc(OCOCc3ccccc3)c(F)c(OS(=O)(=O)C(F)(F)F)c12)(C(C)C)C(C)C |
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| InChI | InChI=1S/C30H34F4O5SSi/c1-20(2)41(21(3)4,22(5)6)16-15-24-13-10-14-25-17-26(38-19-37-18-23-11-8-7-9-12-23)28(31)29(27(24)25)39-40(35,36)30(32,33)34/h7-14,17,20-22H,18-19H2,1-6H3 |
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| InChIKey | PYNSUQUPQIBBCX-UHFFFAOYSA-N |
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| XLogP | 8.33 |
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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 | 10 |
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| Heavy Atoms | 41 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 610.74 |
| LogP ≤ 5 | 8.33 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', '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 [2-fluoro-3-(phenylmethoxymethoxy)-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl] trifluoromethanesulfonate?
The IUPAC name of [2-fluoro-3-(phenylmethoxymethoxy)-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl] trifluoromethanesulfonate (CID 164535080) is [2-fluoro-3-(phenylmethoxymethoxy)-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl] trifluoromethanesulfonate.
What is the SMILES notation for [2-fluoro-3-(phenylmethoxymethoxy)-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl] trifluoromethanesulfonate?
The canonical SMILES for [2-fluoro-3-(phenylmethoxymethoxy)-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl] trifluoromethanesulfonate is CC(C)[Si](C#Cc1cccc2cc(OCOCc3ccccc3)c(F)c(OS(=O)(=O)C(F)(F)F)c12)(C(C)C)C(C)C.
What is the InChIKey of [2-fluoro-3-(phenylmethoxymethoxy)-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl] trifluoromethanesulfonate?
The InChIKey is PYNSUQUPQIBBCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34F4O5SSi/c1-20(2)41(21(3)4,22(5)6)16-15-24-13-10-14-25-17-26(38-19-37-18-23-11-8-7-9-12-23)28(31)29(27(24)25)39-40(35,36)30(32,33)34/h7-14,17,20-22H,18-19H2,1-6H3.
What are the key properties of [2-fluoro-3-(phenylmethoxymethoxy)-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl] trifluoromethanesulfonate?
[2-fluoro-3-(phenylmethoxymethoxy)-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl] trifluoromethanesulfonate has a molecular weight of 610.74 g/mol, XLogP of 8.33, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-fluoro-3-(phenylmethoxymethoxy)-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl] trifluoromethanesulfonate is sourced from PubChem (CID 164535080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).