About ethyl 6-fluoro-4-(trifluoromethylsulfonyloxy)-5-[2-tri(propan-2-yl)silylethynyl]naphthalene-2-carboxylate
ethyl 6-fluoro-4-(trifluoromethylsulfonyloxy)-5-[2-tri(propan-2-yl)silylethynyl]naphthalene-2-carboxylate (PubChem CID 170902466) has the molecular formula C25H30F4O5SSi
and a molecular weight of 546.66 g/mol. Its IUPAC name is ethyl 6-fluoro-4-(trifluoromethylsulfonyloxy)-5-[2-tri(propan-2-yl)silylethynyl]naphthalene-2-carboxylate.
Molecular Properties
| Compound Name | ethyl 6-fluoro-4-(trifluoromethylsulfonyloxy)-5-[2-tri(propan-2-yl)silylethynyl]naphthalene-2-carboxylate |
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| PubChem CID | 170902466 |
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| Molecular Formula | C25H30F4O5SSi |
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| Molecular Weight | 546.66 g/mol |
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| Exact Mass | 546.15 |
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| IUPAC Name | ethyl 6-fluoro-4-(trifluoromethylsulfonyloxy)-5-[2-tri(propan-2-yl)silylethynyl]naphthalene-2-carboxylate |
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| SMILES | CCOC(=O)c1cc(OS(=O)(=O)C(F)(F)F)c2c(C#C[Si](C(C)C)(C(C)C)C(C)C)c(F)ccc2c1 |
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| InChI | InChI=1S/C25H30F4O5SSi/c1-8-33-24(30)19-13-18-9-10-21(26)20(11-12-36(15(2)3,16(4)5)17(6)7)23(18)22(14-19)34-35(31,32)25(27,28)29/h9-10,13-17H,8H2,1-7H3 |
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| InChIKey | BOXGCGFJVINCAY-UHFFFAOYSA-N |
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| XLogP | 6.95 |
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| TPSA | 69.67 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 36 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 546.66 |
| LogP ≤ 5 | 6.95 |
| 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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of ethyl 6-fluoro-4-(trifluoromethylsulfonyloxy)-5-[2-tri(propan-2-yl)silylethynyl]naphthalene-2-carboxylate?
The IUPAC name of ethyl 6-fluoro-4-(trifluoromethylsulfonyloxy)-5-[2-tri(propan-2-yl)silylethynyl]naphthalene-2-carboxylate (CID 170902466) is ethyl 6-fluoro-4-(trifluoromethylsulfonyloxy)-5-[2-tri(propan-2-yl)silylethynyl]naphthalene-2-carboxylate.
What is the SMILES notation for ethyl 6-fluoro-4-(trifluoromethylsulfonyloxy)-5-[2-tri(propan-2-yl)silylethynyl]naphthalene-2-carboxylate?
The canonical SMILES for ethyl 6-fluoro-4-(trifluoromethylsulfonyloxy)-5-[2-tri(propan-2-yl)silylethynyl]naphthalene-2-carboxylate is CCOC(=O)c1cc(OS(=O)(=O)C(F)(F)F)c2c(C#C[Si](C(C)C)(C(C)C)C(C)C)c(F)ccc2c1.
What is the InChIKey of ethyl 6-fluoro-4-(trifluoromethylsulfonyloxy)-5-[2-tri(propan-2-yl)silylethynyl]naphthalene-2-carboxylate?
The InChIKey is BOXGCGFJVINCAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30F4O5SSi/c1-8-33-24(30)19-13-18-9-10-21(26)20(11-12-36(15(2)3,16(4)5)17(6)7)23(18)22(14-19)34-35(31,32)25(27,28)29/h9-10,13-17H,8H2,1-7H3.
What are the key properties of ethyl 6-fluoro-4-(trifluoromethylsulfonyloxy)-5-[2-tri(propan-2-yl)silylethynyl]naphthalene-2-carboxylate?
ethyl 6-fluoro-4-(trifluoromethylsulfonyloxy)-5-[2-tri(propan-2-yl)silylethynyl]naphthalene-2-carboxylate has a molecular weight of 546.66 g/mol, XLogP of 6.95, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-fluoro-4-(trifluoromethylsulfonyloxy)-5-[2-tri(propan-2-yl)silylethynyl]naphthalene-2-carboxylate is sourced from PubChem (CID 170902466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).