About [4-[(2-methylpropan-2-yl)oxy]phenyl]-bis[2-(pyridin-4-ylmethoxy)phenyl]sulfanium;trifluoromethanesulfonate
[4-[(2-methylpropan-2-yl)oxy]phenyl]-bis[2-(pyridin-4-ylmethoxy)phenyl]sulfanium;trifluoromethanesulfonate (PubChem CID 162541020) has the molecular formula C35H33F3N2O6S2
and a molecular weight of 698.79 g/mol. Its IUPAC name is [4-[(2-methylpropan-2-yl)oxy]phenyl]-bis[2-(pyridin-4-ylmethoxy)phenyl]sulfanium;trifluoromethanesulfonate.
Molecular Properties
| Compound Name | [4-[(2-methylpropan-2-yl)oxy]phenyl]-bis[2-(pyridin-4-ylmethoxy)phenyl]sulfanium;trifluoromethanesulfonate |
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| PubChem CID | 162541020 |
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| Molecular Formula | C35H33F3N2O6S2 |
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| Molecular Weight | 698.79 g/mol |
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| Exact Mass | 698.17 |
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| IUPAC Name | [4-[(2-methylpropan-2-yl)oxy]phenyl]-bis[2-(pyridin-4-ylmethoxy)phenyl]sulfanium;trifluoromethanesulfonate |
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| SMILES | CC(C)(C)Oc1ccc([S+](c2ccccc2OCc2ccncc2)c2ccccc2OCc2ccncc2)cc1.O=S(=O)([O-])C(F)(F)F |
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| InChI | InChI=1S/C34H33N2O3S.CHF3O3S/c1-34(2,3)39-28-12-14-29(15-13-28)40(32-10-6-4-8-30(32)37-24-26-16-20-35-21-17-26)33-11-7-5-9-31(33)38-25-27-18-22-36-23-19-27;2-1(3,4)8(5,6)7/h4-23H,24-25H2,1-3H3;(H,5,6,7)/q+1;/p-1 |
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| InChIKey | UQHCIRFMJYYZGE-UHFFFAOYSA-M |
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| XLogP | 7.96 |
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| TPSA | 110.67 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 10 |
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| Heavy Atoms | 48 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 698.79 |
| LogP ≤ 5 | 7.96 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 8 |
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 [4-[(2-methylpropan-2-yl)oxy]phenyl]-bis[2-(pyridin-4-ylmethoxy)phenyl]sulfanium;trifluoromethanesulfonate?
The IUPAC name of [4-[(2-methylpropan-2-yl)oxy]phenyl]-bis[2-(pyridin-4-ylmethoxy)phenyl]sulfanium;trifluoromethanesulfonate (CID 162541020) is [4-[(2-methylpropan-2-yl)oxy]phenyl]-bis[2-(pyridin-4-ylmethoxy)phenyl]sulfanium;trifluoromethanesulfonate.
What is the SMILES notation for [4-[(2-methylpropan-2-yl)oxy]phenyl]-bis[2-(pyridin-4-ylmethoxy)phenyl]sulfanium;trifluoromethanesulfonate?
The canonical SMILES for [4-[(2-methylpropan-2-yl)oxy]phenyl]-bis[2-(pyridin-4-ylmethoxy)phenyl]sulfanium;trifluoromethanesulfonate is CC(C)(C)Oc1ccc([S+](c2ccccc2OCc2ccncc2)c2ccccc2OCc2ccncc2)cc1.O=S(=O)([O-])C(F)(F)F.
What is the InChIKey of [4-[(2-methylpropan-2-yl)oxy]phenyl]-bis[2-(pyridin-4-ylmethoxy)phenyl]sulfanium;trifluoromethanesulfonate?
The InChIKey is UQHCIRFMJYYZGE-UHFFFAOYSA-M. The full InChI is InChI=1S/C34H33N2O3S.CHF3O3S/c1-34(2,3)39-28-12-14-29(15-13-28)40(32-10-6-4-8-30(32)37-24-26-16-20-35-21-17-26)33-11-7-5-9-31(33)38-25-27-18-22-36-23-19-27;2-1(3,4)8(5,6)7/h4-23H,24-25H2,1-3H3;(H,5,6,7)/q+1;/p-1.
What are the key properties of [4-[(2-methylpropan-2-yl)oxy]phenyl]-bis[2-(pyridin-4-ylmethoxy)phenyl]sulfanium;trifluoromethanesulfonate?
[4-[(2-methylpropan-2-yl)oxy]phenyl]-bis[2-(pyridin-4-ylmethoxy)phenyl]sulfanium;trifluoromethanesulfonate has a molecular weight of 698.79 g/mol, XLogP of 7.96, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2-methylpropan-2-yl)oxy]phenyl]-bis[2-(pyridin-4-ylmethoxy)phenyl]sulfanium;trifluoromethanesulfonate is sourced from PubChem (CID 162541020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).