About [tert-butyl-[[3-(4-methylphenyl)sulfonyl-3-azabicyclo[4.1.0]heptan-4-yl]methoxy]-phenylsilyl]-methyl-methylidenephosphanium
[tert-butyl-[[3-(4-methylphenyl)sulfonyl-3-azabicyclo[4.1.0]heptan-4-yl]methoxy]-phenylsilyl]-methyl-methylidenephosphanium (PubChem CID 91124719) has the molecular formula C26H37NO3PSSi+
and a molecular weight of 502.71 g/mol. Its IUPAC name is [tert-butyl-[[3-(4-methylphenyl)sulfonyl-3-azabicyclo[4.1.0]heptan-4-yl]methoxy]-phenylsilyl]-methyl-methylidenephosphanium.
Molecular Properties
| Compound Name | [tert-butyl-[[3-(4-methylphenyl)sulfonyl-3-azabicyclo[4.1.0]heptan-4-yl]methoxy]-phenylsilyl]-methyl-methylidenephosphanium |
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| PubChem CID | 91124719 |
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| Molecular Formula | C26H37NO3PSSi+ |
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| Molecular Weight | 502.71 g/mol |
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| Exact Mass | 502.20 |
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| IUPAC Name | [tert-butyl-[[3-(4-methylphenyl)sulfonyl-3-azabicyclo[4.1.0]heptan-4-yl]methoxy]-phenylsilyl]-methyl-methylidenephosphanium |
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| SMILES | C=[P+](C)[Si](OCC1CC2CC2CN1S(=O)(=O)c1ccc(C)cc1)(c1ccccc1)C(C)(C)C |
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| InChI | InChI=1S/C26H37NO3PSSi/c1-20-12-14-24(15-13-20)32(28,29)27-18-22-16-21(22)17-23(27)19-30-33(31(5)6,26(2,3)4)25-10-8-7-9-11-25/h7-15,21-23H,5,16-19H2,1-4,6H3/q+1 |
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| InChIKey | QPMSVGYTTOHIMC-UHFFFAOYSA-N |
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| XLogP | 5.10 |
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| TPSA | 46.61 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 3 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 33 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 502.71 |
| LogP ≤ 5 | 5.10 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 3 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of [tert-butyl-[[3-(4-methylphenyl)sulfonyl-3-azabicyclo[4.1.0]heptan-4-yl]methoxy]-phenylsilyl]-methyl-methylidenephosphanium?
The IUPAC name of [tert-butyl-[[3-(4-methylphenyl)sulfonyl-3-azabicyclo[4.1.0]heptan-4-yl]methoxy]-phenylsilyl]-methyl-methylidenephosphanium (CID 91124719) is [tert-butyl-[[3-(4-methylphenyl)sulfonyl-3-azabicyclo[4.1.0]heptan-4-yl]methoxy]-phenylsilyl]-methyl-methylidenephosphanium.
What is the SMILES notation for [tert-butyl-[[3-(4-methylphenyl)sulfonyl-3-azabicyclo[4.1.0]heptan-4-yl]methoxy]-phenylsilyl]-methyl-methylidenephosphanium?
The canonical SMILES for [tert-butyl-[[3-(4-methylphenyl)sulfonyl-3-azabicyclo[4.1.0]heptan-4-yl]methoxy]-phenylsilyl]-methyl-methylidenephosphanium is C=[P+](C)[Si](OCC1CC2CC2CN1S(=O)(=O)c1ccc(C)cc1)(c1ccccc1)C(C)(C)C.
What is the InChIKey of [tert-butyl-[[3-(4-methylphenyl)sulfonyl-3-azabicyclo[4.1.0]heptan-4-yl]methoxy]-phenylsilyl]-methyl-methylidenephosphanium?
The InChIKey is QPMSVGYTTOHIMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H37NO3PSSi/c1-20-12-14-24(15-13-20)32(28,29)27-18-22-16-21(22)17-23(27)19-30-33(31(5)6,26(2,3)4)25-10-8-7-9-11-25/h7-15,21-23H,5,16-19H2,1-4,6H3/q+1.
What are the key properties of [tert-butyl-[[3-(4-methylphenyl)sulfonyl-3-azabicyclo[4.1.0]heptan-4-yl]methoxy]-phenylsilyl]-methyl-methylidenephosphanium?
[tert-butyl-[[3-(4-methylphenyl)sulfonyl-3-azabicyclo[4.1.0]heptan-4-yl]methoxy]-phenylsilyl]-methyl-methylidenephosphanium has a molecular weight of 502.71 g/mol, XLogP of 5.10, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [tert-butyl-[[3-(4-methylphenyl)sulfonyl-3-azabicyclo[4.1.0]heptan-4-yl]methoxy]-phenylsilyl]-methyl-methylidenephosphanium is sourced from PubChem (CID 91124719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).