About [bis[4-(dimethylamino)phenyl]-(4-triethylsilyloxyphenyl)-λ4-sulfanyl]-methylsulfonyloxidanium
[bis[4-(dimethylamino)phenyl]-(4-triethylsilyloxyphenyl)-λ4-sulfanyl]-methylsulfonyloxidanium (PubChem CID 56979635) has the molecular formula C29H43N2O4S2Si+
and a molecular weight of 575.89 g/mol. Its IUPAC name is [bis[4-(dimethylamino)phenyl]-(4-triethylsilyloxyphenyl)-λ4-sulfanyl]-methylsulfonyloxidanium.
Molecular Properties
| Compound Name | [bis[4-(dimethylamino)phenyl]-(4-triethylsilyloxyphenyl)-λ4-sulfanyl]-methylsulfonyloxidanium |
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| PubChem CID | 56979635 |
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| Molecular Formula | C29H43N2O4S2Si+ |
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| Molecular Weight | 575.89 g/mol |
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| Exact Mass | 575.24 |
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| IUPAC Name | [bis[4-(dimethylamino)phenyl]-(4-triethylsilyloxyphenyl)-λ4-sulfanyl]-methylsulfonyloxidanium |
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| SMILES | CC[Si](CC)(CC)Oc1ccc(S([OH+]S(C)(=O)=O)(c2ccc(N(C)C)cc2)c2ccc(N(C)C)cc2)cc1 |
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| InChI | InChI=1S/C29H42N2O4S2Si/c1-9-38(10-2,11-3)34-26-16-22-29(23-17-26)37(35-36(8,32)33,27-18-12-24(13-19-27)30(4)5)28-20-14-25(15-21-28)31(6)7/h12-23H,9-11H2,1-8H3/p+1 |
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| InChIKey | PLZRLDSQPIFTNX-UHFFFAOYSA-O |
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| XLogP | 7.45 |
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| TPSA | 62.65 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 12 |
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| Heavy Atoms | 38 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 575.89 |
| LogP ≤ 5 | 7.45 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of [bis[4-(dimethylamino)phenyl]-(4-triethylsilyloxyphenyl)-λ4-sulfanyl]-methylsulfonyloxidanium?
The IUPAC name of [bis[4-(dimethylamino)phenyl]-(4-triethylsilyloxyphenyl)-λ4-sulfanyl]-methylsulfonyloxidanium (CID 56979635) is [bis[4-(dimethylamino)phenyl]-(4-triethylsilyloxyphenyl)-λ4-sulfanyl]-methylsulfonyloxidanium.
What is the SMILES notation for [bis[4-(dimethylamino)phenyl]-(4-triethylsilyloxyphenyl)-λ4-sulfanyl]-methylsulfonyloxidanium?
The canonical SMILES for [bis[4-(dimethylamino)phenyl]-(4-triethylsilyloxyphenyl)-λ4-sulfanyl]-methylsulfonyloxidanium is CC[Si](CC)(CC)Oc1ccc(S([OH+]S(C)(=O)=O)(c2ccc(N(C)C)cc2)c2ccc(N(C)C)cc2)cc1.
What is the InChIKey of [bis[4-(dimethylamino)phenyl]-(4-triethylsilyloxyphenyl)-λ4-sulfanyl]-methylsulfonyloxidanium?
The InChIKey is PLZRLDSQPIFTNX-UHFFFAOYSA-O. The full InChI is InChI=1S/C29H42N2O4S2Si/c1-9-38(10-2,11-3)34-26-16-22-29(23-17-26)37(35-36(8,32)33,27-18-12-24(13-19-27)30(4)5)28-20-14-25(15-21-28)31(6)7/h12-23H,9-11H2,1-8H3/p+1.
What are the key properties of [bis[4-(dimethylamino)phenyl]-(4-triethylsilyloxyphenyl)-λ4-sulfanyl]-methylsulfonyloxidanium?
[bis[4-(dimethylamino)phenyl]-(4-triethylsilyloxyphenyl)-λ4-sulfanyl]-methylsulfonyloxidanium has a molecular weight of 575.89 g/mol, XLogP of 7.45, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [bis[4-(dimethylamino)phenyl]-(4-triethylsilyloxyphenyl)-λ4-sulfanyl]-methylsulfonyloxidanium is sourced from PubChem (CID 56979635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).