About [(3S,5R)-5-(benzenesulfonyl)-1-[tert-butyl(diphenyl)silyl]oxy-6-trimethylsilylhexan-3-yl] methanesulfonate
[(3S,5R)-5-(benzenesulfonyl)-1-[tert-butyl(diphenyl)silyl]oxy-6-trimethylsilylhexan-3-yl] methanesulfonate (PubChem CID 23254498) has the molecular formula C32H46O6S2Si2
and a molecular weight of 647.02 g/mol. Its IUPAC name is [(3S,5R)-5-(benzenesulfonyl)-1-[tert-butyl(diphenyl)silyl]oxy-6-trimethylsilylhexan-3-yl] methanesulfonate.
Molecular Properties
| Compound Name | [(3S,5R)-5-(benzenesulfonyl)-1-[tert-butyl(diphenyl)silyl]oxy-6-trimethylsilylhexan-3-yl] methanesulfonate |
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| PubChem CID | 23254498 |
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| Molecular Formula | C32H46O6S2Si2 |
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| Molecular Weight | 647.02 g/mol |
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| Exact Mass | 646.23 |
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| IUPAC Name | [(3S,5R)-5-(benzenesulfonyl)-1-[tert-butyl(diphenyl)silyl]oxy-6-trimethylsilylhexan-3-yl] methanesulfonate |
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| SMILES | CC(C)(C)[Si](OCC[C@@H](C[C@H](C[Si](C)(C)C)S(=O)(=O)c1ccccc1)OS(C)(=O)=O)(c1ccccc1)c1ccccc1 |
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| InChI | InChI=1S/C32H46O6S2Si2/c1-32(2,3)42(30-19-13-9-14-20-30,31-21-15-10-16-22-31)37-24-23-27(38-39(4,33)34)25-29(26-41(5,6)7)40(35,36)28-17-11-8-12-18-28/h8-22,27,29H,23-26H2,1-7H3/t27-,29+/m0/s1 |
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| InChIKey | JBHIDMKSHBDVER-LMSSTIIKSA-N |
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| XLogP | 5.87 |
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| TPSA | 86.74 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 14 |
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| Heavy Atoms | 42 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 647.02 |
| LogP ≤ 5 | 5.87 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'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 [(3S,5R)-5-(benzenesulfonyl)-1-[tert-butyl(diphenyl)silyl]oxy-6-trimethylsilylhexan-3-yl] methanesulfonate?
The IUPAC name of [(3S,5R)-5-(benzenesulfonyl)-1-[tert-butyl(diphenyl)silyl]oxy-6-trimethylsilylhexan-3-yl] methanesulfonate (CID 23254498) is [(3S,5R)-5-(benzenesulfonyl)-1-[tert-butyl(diphenyl)silyl]oxy-6-trimethylsilylhexan-3-yl] methanesulfonate.
What is the SMILES notation for [(3S,5R)-5-(benzenesulfonyl)-1-[tert-butyl(diphenyl)silyl]oxy-6-trimethylsilylhexan-3-yl] methanesulfonate?
The canonical SMILES for [(3S,5R)-5-(benzenesulfonyl)-1-[tert-butyl(diphenyl)silyl]oxy-6-trimethylsilylhexan-3-yl] methanesulfonate is CC(C)(C)[Si](OCC[C@@H](C[C@H](C[Si](C)(C)C)S(=O)(=O)c1ccccc1)OS(C)(=O)=O)(c1ccccc1)c1ccccc1.
What is the InChIKey of [(3S,5R)-5-(benzenesulfonyl)-1-[tert-butyl(diphenyl)silyl]oxy-6-trimethylsilylhexan-3-yl] methanesulfonate?
The InChIKey is JBHIDMKSHBDVER-LMSSTIIKSA-N. The full InChI is InChI=1S/C32H46O6S2Si2/c1-32(2,3)42(30-19-13-9-14-20-30,31-21-15-10-16-22-31)37-24-23-27(38-39(4,33)34)25-29(26-41(5,6)7)40(35,36)28-17-11-8-12-18-28/h8-22,27,29H,23-26H2,1-7H3/t27-,29+/m0/s1.
What are the key properties of [(3S,5R)-5-(benzenesulfonyl)-1-[tert-butyl(diphenyl)silyl]oxy-6-trimethylsilylhexan-3-yl] methanesulfonate?
[(3S,5R)-5-(benzenesulfonyl)-1-[tert-butyl(diphenyl)silyl]oxy-6-trimethylsilylhexan-3-yl] methanesulfonate has a molecular weight of 647.02 g/mol, XLogP of 5.87, 14 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,5R)-5-(benzenesulfonyl)-1-[tert-butyl(diphenyl)silyl]oxy-6-trimethylsilylhexan-3-yl] methanesulfonate is sourced from PubChem (CID 23254498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).