About tert-butyl-dimethyl-[(E)-5-methyl-7-(4-methylphenyl)sulfonyl-7-[3-(trifluoromethyl)phenyl]hept-4-enoxy]silane
tert-butyl-dimethyl-[(E)-5-methyl-7-(4-methylphenyl)sulfonyl-7-[3-(trifluoromethyl)phenyl]hept-4-enoxy]silane (PubChem CID 15291756) has the molecular formula C28H39F3O3SSi
and a molecular weight of 540.76 g/mol. Its IUPAC name is tert-butyl-dimethyl-[(E)-5-methyl-7-(4-methylphenyl)sulfonyl-7-[3-(trifluoromethyl)phenyl]hept-4-enoxy]silane.
Molecular Properties
| Compound Name | tert-butyl-dimethyl-[(E)-5-methyl-7-(4-methylphenyl)sulfonyl-7-[3-(trifluoromethyl)phenyl]hept-4-enoxy]silane |
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| PubChem CID | 15291756 |
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| Molecular Formula | C28H39F3O3SSi |
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| Molecular Weight | 540.76 g/mol |
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| Exact Mass | 540.23 |
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| IUPAC Name | tert-butyl-dimethyl-[(E)-5-methyl-7-(4-methylphenyl)sulfonyl-7-[3-(trifluoromethyl)phenyl]hept-4-enoxy]silane |
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| SMILES | C/C(=C\CCCO[Si](C)(C)C(C)(C)C)CC(c1cccc(C(F)(F)F)c1)S(=O)(=O)c1ccc(C)cc1 |
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| InChI | InChI=1S/C28H39F3O3SSi/c1-21-14-16-25(17-15-21)35(32,33)26(23-12-10-13-24(20-23)28(29,30)31)19-22(2)11-8-9-18-34-36(6,7)27(3,4)5/h10-17,20,26H,8-9,18-19H2,1-7H3/b22-11+ |
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| InChIKey | FOQPFKSNJUNBHZ-SSDVNMTOSA-N |
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| XLogP | 8.67 |
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| TPSA | 43.37 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 3 |
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| Rotatable Bonds | 10 |
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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 | 540.76 |
| LogP ≤ 5 | 8.67 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 3 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of tert-butyl-dimethyl-[(E)-5-methyl-7-(4-methylphenyl)sulfonyl-7-[3-(trifluoromethyl)phenyl]hept-4-enoxy]silane?
The IUPAC name of tert-butyl-dimethyl-[(E)-5-methyl-7-(4-methylphenyl)sulfonyl-7-[3-(trifluoromethyl)phenyl]hept-4-enoxy]silane (CID 15291756) is tert-butyl-dimethyl-[(E)-5-methyl-7-(4-methylphenyl)sulfonyl-7-[3-(trifluoromethyl)phenyl]hept-4-enoxy]silane.
What is the SMILES notation for tert-butyl-dimethyl-[(E)-5-methyl-7-(4-methylphenyl)sulfonyl-7-[3-(trifluoromethyl)phenyl]hept-4-enoxy]silane?
The canonical SMILES for tert-butyl-dimethyl-[(E)-5-methyl-7-(4-methylphenyl)sulfonyl-7-[3-(trifluoromethyl)phenyl]hept-4-enoxy]silane is C/C(=C\CCCO[Si](C)(C)C(C)(C)C)CC(c1cccc(C(F)(F)F)c1)S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of tert-butyl-dimethyl-[(E)-5-methyl-7-(4-methylphenyl)sulfonyl-7-[3-(trifluoromethyl)phenyl]hept-4-enoxy]silane?
The InChIKey is FOQPFKSNJUNBHZ-SSDVNMTOSA-N. The full InChI is InChI=1S/C28H39F3O3SSi/c1-21-14-16-25(17-15-21)35(32,33)26(23-12-10-13-24(20-23)28(29,30)31)19-22(2)11-8-9-18-34-36(6,7)27(3,4)5/h10-17,20,26H,8-9,18-19H2,1-7H3/b22-11+.
What are the key properties of tert-butyl-dimethyl-[(E)-5-methyl-7-(4-methylphenyl)sulfonyl-7-[3-(trifluoromethyl)phenyl]hept-4-enoxy]silane?
tert-butyl-dimethyl-[(E)-5-methyl-7-(4-methylphenyl)sulfonyl-7-[3-(trifluoromethyl)phenyl]hept-4-enoxy]silane has a molecular weight of 540.76 g/mol, XLogP of 8.67, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-dimethyl-[(E)-5-methyl-7-(4-methylphenyl)sulfonyl-7-[3-(trifluoromethyl)phenyl]hept-4-enoxy]silane is sourced from PubChem (CID 15291756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).