About bis(trifluoromethanesulfonate);triphenylsulfanium;tris(2-tert-butylphenyl)sulfanium
bis(trifluoromethanesulfonate);triphenylsulfanium;tris(2-tert-butylphenyl)sulfanium (PubChem CID 19391103) has the molecular formula C50H54F6O6S4
and a molecular weight of 993.23 g/mol. Its IUPAC name is bis(trifluoromethanesulfonate);triphenylsulfanium;tris(2-tert-butylphenyl)sulfanium.
Molecular Properties
| Compound Name | bis(trifluoromethanesulfonate);triphenylsulfanium;tris(2-tert-butylphenyl)sulfanium |
|---|
| PubChem CID | 19391103 |
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| Molecular Formula | C50H54F6O6S4 |
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| Molecular Weight | 993.23 g/mol |
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| Exact Mass | 992.27 |
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| IUPAC Name | bis(trifluoromethanesulfonate);triphenylsulfanium;tris(2-tert-butylphenyl)sulfanium |
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| SMILES | CC(C)(C)c1ccccc1[S+](c1ccccc1C(C)(C)C)c1ccccc1C(C)(C)C.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.c1ccc([S+](c2ccccc2)c2ccccc2)cc1 |
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| InChI | InChI=1S/C30H39S.C18H15S.2CHF3O3S/c1-28(2,3)22-16-10-13-19-25(22)31(26-20-14-11-17-23(26)29(4,5)6)27-21-15-12-18-24(27)30(7,8)9;1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;2*2-1(3,4)8(5,6)7/h10-21H,1-9H3;1-15H;2*(H,5,6,7)/q2*+1;;/p-2 |
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| InChIKey | RNZULHYJLMDXIL-UHFFFAOYSA-L |
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| XLogP | 13.56 |
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| TPSA | 114.40 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 66 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
|---|
| MW ≤ 500 | 993.23 |
| LogP ≤ 5 | 13.56 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of bis(trifluoromethanesulfonate);triphenylsulfanium;tris(2-tert-butylphenyl)sulfanium?
The IUPAC name of bis(trifluoromethanesulfonate);triphenylsulfanium;tris(2-tert-butylphenyl)sulfanium (CID 19391103) is bis(trifluoromethanesulfonate);triphenylsulfanium;tris(2-tert-butylphenyl)sulfanium.
What is the SMILES notation for bis(trifluoromethanesulfonate);triphenylsulfanium;tris(2-tert-butylphenyl)sulfanium?
The canonical SMILES for bis(trifluoromethanesulfonate);triphenylsulfanium;tris(2-tert-butylphenyl)sulfanium is CC(C)(C)c1ccccc1[S+](c1ccccc1C(C)(C)C)c1ccccc1C(C)(C)C.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of bis(trifluoromethanesulfonate);triphenylsulfanium;tris(2-tert-butylphenyl)sulfanium?
The InChIKey is RNZULHYJLMDXIL-UHFFFAOYSA-L. The full InChI is InChI=1S/C30H39S.C18H15S.2CHF3O3S/c1-28(2,3)22-16-10-13-19-25(22)31(26-20-14-11-17-23(26)29(4,5)6)27-21-15-12-18-24(27)30(7,8)9;1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;2*2-1(3,4)8(5,6)7/h10-21H,1-9H3;1-15H;2*(H,5,6,7)/q2*+1;;/p-2.
What are the key properties of bis(trifluoromethanesulfonate);triphenylsulfanium;tris(2-tert-butylphenyl)sulfanium?
bis(trifluoromethanesulfonate);triphenylsulfanium;tris(2-tert-butylphenyl)sulfanium has a molecular weight of 993.23 g/mol, XLogP of 13.56, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(trifluoromethanesulfonate);triphenylsulfanium;tris(2-tert-butylphenyl)sulfanium is sourced from PubChem (CID 19391103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).