About [2-[4-[(2-methylpropan-2-yl)oxy]phenyl]phenyl]-diphenylsulfanium;4-(trifluoromethyl)benzenesulfonate
[2-[4-[(2-methylpropan-2-yl)oxy]phenyl]phenyl]-diphenylsulfanium;4-(trifluoromethyl)benzenesulfonate (PubChem CID 87491368) has the molecular formula C35H31F3O4S2
and a molecular weight of 636.76 g/mol. Its IUPAC name is [2-[4-[(2-methylpropan-2-yl)oxy]phenyl]phenyl]-diphenylsulfanium;4-(trifluoromethyl)benzenesulfonate.
Molecular Properties
| Compound Name | [2-[4-[(2-methylpropan-2-yl)oxy]phenyl]phenyl]-diphenylsulfanium;4-(trifluoromethyl)benzenesulfonate |
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| PubChem CID | 87491368 |
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| Molecular Formula | C35H31F3O4S2 |
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| Molecular Weight | 636.76 g/mol |
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| Exact Mass | 636.16 |
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| IUPAC Name | [2-[4-[(2-methylpropan-2-yl)oxy]phenyl]phenyl]-diphenylsulfanium;4-(trifluoromethyl)benzenesulfonate |
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| SMILES | CC(C)(C)Oc1ccc(-c2ccccc2[S+](c2ccccc2)c2ccccc2)cc1.O=S(=O)([O-])c1ccc(C(F)(F)F)cc1 |
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| InChI | InChI=1S/C28H27OS.C7H5F3O3S/c1-28(2,3)29-23-20-18-22(19-21-23)26-16-10-11-17-27(26)30(24-12-6-4-7-13-24)25-14-8-5-9-15-25;8-7(9,10)5-1-3-6(4-2-5)14(11,12)13/h4-21H,1-3H3;1-4H,(H,11,12,13)/q+1;/p-1 |
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| InChIKey | XUPWMWBHZLBTHI-UHFFFAOYSA-M |
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| XLogP | 9.24 |
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| TPSA | 66.43 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 4 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 44 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 636.76 |
| LogP ≤ 5 | 9.24 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 4 |
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-[4-[(2-methylpropan-2-yl)oxy]phenyl]phenyl]-diphenylsulfanium;4-(trifluoromethyl)benzenesulfonate?
The IUPAC name of [2-[4-[(2-methylpropan-2-yl)oxy]phenyl]phenyl]-diphenylsulfanium;4-(trifluoromethyl)benzenesulfonate (CID 87491368) is [2-[4-[(2-methylpropan-2-yl)oxy]phenyl]phenyl]-diphenylsulfanium;4-(trifluoromethyl)benzenesulfonate.
What is the SMILES notation for [2-[4-[(2-methylpropan-2-yl)oxy]phenyl]phenyl]-diphenylsulfanium;4-(trifluoromethyl)benzenesulfonate?
The canonical SMILES for [2-[4-[(2-methylpropan-2-yl)oxy]phenyl]phenyl]-diphenylsulfanium;4-(trifluoromethyl)benzenesulfonate is CC(C)(C)Oc1ccc(-c2ccccc2[S+](c2ccccc2)c2ccccc2)cc1.O=S(=O)([O-])c1ccc(C(F)(F)F)cc1.
What is the InChIKey of [2-[4-[(2-methylpropan-2-yl)oxy]phenyl]phenyl]-diphenylsulfanium;4-(trifluoromethyl)benzenesulfonate?
The InChIKey is XUPWMWBHZLBTHI-UHFFFAOYSA-M. The full InChI is InChI=1S/C28H27OS.C7H5F3O3S/c1-28(2,3)29-23-20-18-22(19-21-23)26-16-10-11-17-27(26)30(24-12-6-4-7-13-24)25-14-8-5-9-15-25;8-7(9,10)5-1-3-6(4-2-5)14(11,12)13/h4-21H,1-3H3;1-4H,(H,11,12,13)/q+1;/p-1.
What are the key properties of [2-[4-[(2-methylpropan-2-yl)oxy]phenyl]phenyl]-diphenylsulfanium;4-(trifluoromethyl)benzenesulfonate?
[2-[4-[(2-methylpropan-2-yl)oxy]phenyl]phenyl]-diphenylsulfanium;4-(trifluoromethyl)benzenesulfonate has a molecular weight of 636.76 g/mol, XLogP of 9.24, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-[(2-methylpropan-2-yl)oxy]phenyl]phenyl]-diphenylsulfanium;4-(trifluoromethyl)benzenesulfonate is sourced from PubChem (CID 87491368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).