About [2-(2-diphenylsulfoniophenyl)sulfanylphenyl]-diphenylsulfanium;bis(2-(trifluoromethyl)benzenesulfonate)
[2-(2-diphenylsulfoniophenyl)sulfanylphenyl]-diphenylsulfanium;bis(2-(trifluoromethyl)benzenesulfonate) (PubChem CID 157425956) has the molecular formula C50H36F6O6S5
and a molecular weight of 1007.16 g/mol. Its IUPAC name is [2-(2-diphenylsulfoniophenyl)sulfanylphenyl]-diphenylsulfanium;bis(2-(trifluoromethyl)benzenesulfonate).
Molecular Properties
| Compound Name | [2-(2-diphenylsulfoniophenyl)sulfanylphenyl]-diphenylsulfanium;bis(2-(trifluoromethyl)benzenesulfonate) |
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| PubChem CID | 157425956 |
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| Molecular Formula | C50H36F6O6S5 |
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| Molecular Weight | 1007.16 g/mol |
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| Exact Mass | 1006.10 |
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| IUPAC Name | [2-(2-diphenylsulfoniophenyl)sulfanylphenyl]-diphenylsulfanium;bis(2-(trifluoromethyl)benzenesulfonate) |
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| SMILES | O=S(=O)([O-])c1ccccc1C(F)(F)F.O=S(=O)([O-])c1ccccc1C(F)(F)F.c1ccc([S+](c2ccccc2)c2ccccc2Sc2ccccc2[S+](c2ccccc2)c2ccccc2)cc1 |
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| InChI | InChI=1S/C36H28S3.2C7H5F3O3S/c1-5-17-29(18-6-1)38(30-19-7-2-8-20-30)35-27-15-13-25-33(35)37-34-26-14-16-28-36(34)39(31-21-9-3-10-22-31)32-23-11-4-12-24-32;2*8-7(9,10)5-3-1-2-4-6(5)14(11,12)13/h1-28H;2*1-4H,(H,11,12,13)/q+2;;/p-2 |
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| InChIKey | BPYOYGPHMLJJJT-UHFFFAOYSA-L |
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| XLogP | 13.25 |
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| TPSA | 114.40 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 | 67 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 1007.16 |
| LogP ≤ 5 | 13.25 |
| 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': 'Sulfonic_acid_2', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of [2-(2-diphenylsulfoniophenyl)sulfanylphenyl]-diphenylsulfanium;bis(2-(trifluoromethyl)benzenesulfonate)?
The IUPAC name of [2-(2-diphenylsulfoniophenyl)sulfanylphenyl]-diphenylsulfanium;bis(2-(trifluoromethyl)benzenesulfonate) (CID 157425956) is [2-(2-diphenylsulfoniophenyl)sulfanylphenyl]-diphenylsulfanium;bis(2-(trifluoromethyl)benzenesulfonate).
What is the SMILES notation for [2-(2-diphenylsulfoniophenyl)sulfanylphenyl]-diphenylsulfanium;bis(2-(trifluoromethyl)benzenesulfonate)?
The canonical SMILES for [2-(2-diphenylsulfoniophenyl)sulfanylphenyl]-diphenylsulfanium;bis(2-(trifluoromethyl)benzenesulfonate) is O=S(=O)([O-])c1ccccc1C(F)(F)F.O=S(=O)([O-])c1ccccc1C(F)(F)F.c1ccc([S+](c2ccccc2)c2ccccc2Sc2ccccc2[S+](c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of [2-(2-diphenylsulfoniophenyl)sulfanylphenyl]-diphenylsulfanium;bis(2-(trifluoromethyl)benzenesulfonate)?
The InChIKey is BPYOYGPHMLJJJT-UHFFFAOYSA-L. The full InChI is InChI=1S/C36H28S3.2C7H5F3O3S/c1-5-17-29(18-6-1)38(30-19-7-2-8-20-30)35-27-15-13-25-33(35)37-34-26-14-16-28-36(34)39(31-21-9-3-10-22-31)32-23-11-4-12-24-32;2*8-7(9,10)5-3-1-2-4-6(5)14(11,12)13/h1-28H;2*1-4H,(H,11,12,13)/q+2;;/p-2.
What are the key properties of [2-(2-diphenylsulfoniophenyl)sulfanylphenyl]-diphenylsulfanium;bis(2-(trifluoromethyl)benzenesulfonate)?
[2-(2-diphenylsulfoniophenyl)sulfanylphenyl]-diphenylsulfanium;bis(2-(trifluoromethyl)benzenesulfonate) has a molecular weight of 1007.16 g/mol, XLogP of 13.25, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-diphenylsulfoniophenyl)sulfanylphenyl]-diphenylsulfanium;bis(2-(trifluoromethyl)benzenesulfonate) is sourced from PubChem (CID 157425956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).