About bis((4-tert-butylphenyl)-diphenylsulfanium);difluoro(oxidoperoxysulfanyl)methanesulfonate
bis((4-tert-butylphenyl)-diphenylsulfanium);difluoro(oxidoperoxysulfanyl)methanesulfonate (PubChem CID 158429301) has the molecular formula C45H46F2O6S4
and a molecular weight of 849.12 g/mol. Its IUPAC name is bis((4-tert-butylphenyl)-diphenylsulfanium);difluoro(oxidoperoxysulfanyl)methanesulfonate.
Molecular Properties
| Compound Name | bis((4-tert-butylphenyl)-diphenylsulfanium);difluoro(oxidoperoxysulfanyl)methanesulfonate |
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| PubChem CID | 158429301 |
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| Molecular Formula | C45H46F2O6S4 |
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| Molecular Weight | 849.12 g/mol |
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| Exact Mass | 848.21 |
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| IUPAC Name | bis((4-tert-butylphenyl)-diphenylsulfanium);difluoro(oxidoperoxysulfanyl)methanesulfonate |
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| SMILES | CC(C)(C)c1ccc([S+](c2ccccc2)c2ccccc2)cc1.CC(C)(C)c1ccc([S+](c2ccccc2)c2ccccc2)cc1.O=S(=O)([O-])C(F)(F)SOO[O-] |
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| InChI | InChI=1S/2C22H23S.CH2F2O6S2/c2*1-22(2,3)18-14-16-21(17-15-18)23(19-10-6-4-7-11-19)20-12-8-5-9-13-20;2-1(3,10-9-8-4)11(5,6)7/h2*4-17H,1-3H3;4H,(H,5,6,7)/q2*+1;/p-2 |
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| InChIKey | HBLOIWRBEBMNKS-UHFFFAOYSA-L |
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| XLogP | 11.11 |
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| TPSA | 98.72 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 10 |
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| Heavy Atoms | 57 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 849.12 |
| LogP ≤ 5 | 11.11 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of bis((4-tert-butylphenyl)-diphenylsulfanium);difluoro(oxidoperoxysulfanyl)methanesulfonate?
The IUPAC name of bis((4-tert-butylphenyl)-diphenylsulfanium);difluoro(oxidoperoxysulfanyl)methanesulfonate (CID 158429301) is bis((4-tert-butylphenyl)-diphenylsulfanium);difluoro(oxidoperoxysulfanyl)methanesulfonate.
What is the SMILES notation for bis((4-tert-butylphenyl)-diphenylsulfanium);difluoro(oxidoperoxysulfanyl)methanesulfonate?
The canonical SMILES for bis((4-tert-butylphenyl)-diphenylsulfanium);difluoro(oxidoperoxysulfanyl)methanesulfonate is CC(C)(C)c1ccc([S+](c2ccccc2)c2ccccc2)cc1.CC(C)(C)c1ccc([S+](c2ccccc2)c2ccccc2)cc1.O=S(=O)([O-])C(F)(F)SOO[O-].
What is the InChIKey of bis((4-tert-butylphenyl)-diphenylsulfanium);difluoro(oxidoperoxysulfanyl)methanesulfonate?
The InChIKey is HBLOIWRBEBMNKS-UHFFFAOYSA-L. The full InChI is InChI=1S/2C22H23S.CH2F2O6S2/c2*1-22(2,3)18-14-16-21(17-15-18)23(19-10-6-4-7-11-19)20-12-8-5-9-13-20;2-1(3,10-9-8-4)11(5,6)7/h2*4-17H,1-3H3;4H,(H,5,6,7)/q2*+1;/p-2.
What are the key properties of bis((4-tert-butylphenyl)-diphenylsulfanium);difluoro(oxidoperoxysulfanyl)methanesulfonate?
bis((4-tert-butylphenyl)-diphenylsulfanium);difluoro(oxidoperoxysulfanyl)methanesulfonate has a molecular weight of 849.12 g/mol, XLogP of 11.11, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for bis((4-tert-butylphenyl)-diphenylsulfanium);difluoro(oxidoperoxysulfanyl)methanesulfonate is sourced from PubChem (CID 158429301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).