About [2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4-iodo-5-(2-trimethylsilylethoxymethoxy)pyrazol-3-yl]methyl methanesulfonate
[2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4-iodo-5-(2-trimethylsilylethoxymethoxy)pyrazol-3-yl]methyl methanesulfonate (PubChem CID 170618480) has the molecular formula C19H39IN2O6SSi2
and a molecular weight of 606.67 g/mol. Its IUPAC name is [2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4-iodo-5-(2-trimethylsilylethoxymethoxy)pyrazol-3-yl]methyl methanesulfonate.
Molecular Properties
| Compound Name | [2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4-iodo-5-(2-trimethylsilylethoxymethoxy)pyrazol-3-yl]methyl methanesulfonate |
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| PubChem CID | 170618480 |
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| Molecular Formula | C19H39IN2O6SSi2 |
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| Molecular Weight | 606.67 g/mol |
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| Exact Mass | 606.11 |
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| IUPAC Name | [2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4-iodo-5-(2-trimethylsilylethoxymethoxy)pyrazol-3-yl]methyl methanesulfonate |
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| SMILES | CC(C)(C)[Si](C)(C)OCCn1nc(OCOCC[Si](C)(C)C)c(I)c1COS(C)(=O)=O |
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| InChI | InChI=1S/C19H39IN2O6SSi2/c1-19(2,3)31(8,9)28-11-10-22-16(14-27-29(4,23)24)17(20)18(21-22)26-15-25-12-13-30(5,6)7/h10-15H2,1-9H3 |
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| InChIKey | SHCRALIZJKVYAG-UHFFFAOYSA-N |
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| XLogP | 4.68 |
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| TPSA | 88.88 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 13 |
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| Heavy Atoms | 31 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 606.67 |
| LogP ≤ 5 | 4.68 |
| 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': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of [2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4-iodo-5-(2-trimethylsilylethoxymethoxy)pyrazol-3-yl]methyl methanesulfonate?
The IUPAC name of [2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4-iodo-5-(2-trimethylsilylethoxymethoxy)pyrazol-3-yl]methyl methanesulfonate (CID 170618480) is [2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4-iodo-5-(2-trimethylsilylethoxymethoxy)pyrazol-3-yl]methyl methanesulfonate.
What is the SMILES notation for [2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4-iodo-5-(2-trimethylsilylethoxymethoxy)pyrazol-3-yl]methyl methanesulfonate?
The canonical SMILES for [2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4-iodo-5-(2-trimethylsilylethoxymethoxy)pyrazol-3-yl]methyl methanesulfonate is CC(C)(C)[Si](C)(C)OCCn1nc(OCOCC[Si](C)(C)C)c(I)c1COS(C)(=O)=O.
What is the InChIKey of [2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4-iodo-5-(2-trimethylsilylethoxymethoxy)pyrazol-3-yl]methyl methanesulfonate?
The InChIKey is SHCRALIZJKVYAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H39IN2O6SSi2/c1-19(2,3)31(8,9)28-11-10-22-16(14-27-29(4,23)24)17(20)18(21-22)26-15-25-12-13-30(5,6)7/h10-15H2,1-9H3.
What are the key properties of [2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4-iodo-5-(2-trimethylsilylethoxymethoxy)pyrazol-3-yl]methyl methanesulfonate?
[2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4-iodo-5-(2-trimethylsilylethoxymethoxy)pyrazol-3-yl]methyl methanesulfonate has a molecular weight of 606.67 g/mol, XLogP of 4.68, 13 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4-iodo-5-(2-trimethylsilylethoxymethoxy)pyrazol-3-yl]methyl methanesulfonate is sourced from PubChem (CID 170618480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).