About [4-[2-[2-[2-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]ethoxy]ethoxy]ethoxy]-3,5-difluorophenyl]methyl methanesulfonate
[4-[2-[2-[2-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]ethoxy]ethoxy]ethoxy]-3,5-difluorophenyl]methyl methanesulfonate (PubChem CID 140770146) has the molecular formula C22H38F2O8SSi
and a molecular weight of 528.69 g/mol. Its IUPAC name is [4-[2-[2-[2-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]ethoxy]ethoxy]ethoxy]-3,5-difluorophenyl]methyl methanesulfonate.
Molecular Properties
| Compound Name | [4-[2-[2-[2-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]ethoxy]ethoxy]ethoxy]-3,5-difluorophenyl]methyl methanesulfonate |
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| PubChem CID | 140770146 |
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| Molecular Formula | C22H38F2O8SSi |
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| Molecular Weight | 528.69 g/mol |
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| Exact Mass | 528.20 |
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| IUPAC Name | [4-[2-[2-[2-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]ethoxy]ethoxy]ethoxy]-3,5-difluorophenyl]methyl methanesulfonate |
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| SMILES | CC(C)(C)[Si](C)(C)OCCOCCOCCOCCOc1c(F)cc(COS(C)(=O)=O)cc1F |
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| InChI | InChI=1S/C22H38F2O8SSi/c1-22(2,3)34(5,6)32-14-12-29-10-8-27-7-9-28-11-13-30-21-19(23)15-18(16-20(21)24)17-31-33(4,25)26/h15-16H,7-14,17H2,1-6H3 |
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| InChIKey | RLLQKJSGECADGF-UHFFFAOYSA-N |
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| XLogP | 3.89 |
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| TPSA | 89.52 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 17 |
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| Heavy Atoms | 34 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 528.69 |
| LogP ≤ 5 | 3.89 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of [4-[2-[2-[2-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]ethoxy]ethoxy]ethoxy]-3,5-difluorophenyl]methyl methanesulfonate?
The IUPAC name of [4-[2-[2-[2-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]ethoxy]ethoxy]ethoxy]-3,5-difluorophenyl]methyl methanesulfonate (CID 140770146) is [4-[2-[2-[2-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]ethoxy]ethoxy]ethoxy]-3,5-difluorophenyl]methyl methanesulfonate.
What is the SMILES notation for [4-[2-[2-[2-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]ethoxy]ethoxy]ethoxy]-3,5-difluorophenyl]methyl methanesulfonate?
The canonical SMILES for [4-[2-[2-[2-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]ethoxy]ethoxy]ethoxy]-3,5-difluorophenyl]methyl methanesulfonate is CC(C)(C)[Si](C)(C)OCCOCCOCCOCCOc1c(F)cc(COS(C)(=O)=O)cc1F.
What is the InChIKey of [4-[2-[2-[2-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]ethoxy]ethoxy]ethoxy]-3,5-difluorophenyl]methyl methanesulfonate?
The InChIKey is RLLQKJSGECADGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H38F2O8SSi/c1-22(2,3)34(5,6)32-14-12-29-10-8-27-7-9-28-11-13-30-21-19(23)15-18(16-20(21)24)17-31-33(4,25)26/h15-16H,7-14,17H2,1-6H3.
What are the key properties of [4-[2-[2-[2-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]ethoxy]ethoxy]ethoxy]-3,5-difluorophenyl]methyl methanesulfonate?
[4-[2-[2-[2-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]ethoxy]ethoxy]ethoxy]-3,5-difluorophenyl]methyl methanesulfonate has a molecular weight of 528.69 g/mol, XLogP of 3.89, 17 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-[2-[2-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]ethoxy]ethoxy]ethoxy]-3,5-difluorophenyl]methyl methanesulfonate is sourced from PubChem (CID 140770146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).