About [2-methoxycarbonyl-4-[(2-methylpropan-2-yl)oxy]naphthalen-1-yl]-diphenylsulfanium;trifluoromethanesulfonate
[2-methoxycarbonyl-4-[(2-methylpropan-2-yl)oxy]naphthalen-1-yl]-diphenylsulfanium;trifluoromethanesulfonate (PubChem CID 18688734) has the molecular formula C29H27F3O6S2
and a molecular weight of 592.66 g/mol. Its IUPAC name is [2-methoxycarbonyl-4-[(2-methylpropan-2-yl)oxy]naphthalen-1-yl]-diphenylsulfanium;trifluoromethanesulfonate.
Molecular Properties
| Compound Name | [2-methoxycarbonyl-4-[(2-methylpropan-2-yl)oxy]naphthalen-1-yl]-diphenylsulfanium;trifluoromethanesulfonate |
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| PubChem CID | 18688734 |
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| Molecular Formula | C29H27F3O6S2 |
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| Molecular Weight | 592.66 g/mol |
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| Exact Mass | 592.12 |
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| IUPAC Name | [2-methoxycarbonyl-4-[(2-methylpropan-2-yl)oxy]naphthalen-1-yl]-diphenylsulfanium;trifluoromethanesulfonate |
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| SMILES | COC(=O)c1cc(OC(C)(C)C)c2ccccc2c1[S+](c1ccccc1)c1ccccc1.O=S(=O)([O-])C(F)(F)F |
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| InChI | InChI=1S/C28H27O3S.CHF3O3S/c1-28(2,3)31-25-19-24(27(29)30-4)26(23-18-12-11-17-22(23)25)32(20-13-7-5-8-14-20)21-15-9-6-10-16-21;2-1(3,4)8(5,6)7/h5-19H,1-4H3;(H,5,6,7)/q+1;/p-1 |
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| InChIKey | ILEYQOFQZNYDDY-UHFFFAOYSA-M |
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| XLogP | 6.95 |
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| TPSA | 92.73 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 5 |
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| Heavy Atoms | 40 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 592.66 |
| LogP ≤ 5 | 6.95 |
| 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 [2-methoxycarbonyl-4-[(2-methylpropan-2-yl)oxy]naphthalen-1-yl]-diphenylsulfanium;trifluoromethanesulfonate?
The IUPAC name of [2-methoxycarbonyl-4-[(2-methylpropan-2-yl)oxy]naphthalen-1-yl]-diphenylsulfanium;trifluoromethanesulfonate (CID 18688734) is [2-methoxycarbonyl-4-[(2-methylpropan-2-yl)oxy]naphthalen-1-yl]-diphenylsulfanium;trifluoromethanesulfonate.
What is the SMILES notation for [2-methoxycarbonyl-4-[(2-methylpropan-2-yl)oxy]naphthalen-1-yl]-diphenylsulfanium;trifluoromethanesulfonate?
The canonical SMILES for [2-methoxycarbonyl-4-[(2-methylpropan-2-yl)oxy]naphthalen-1-yl]-diphenylsulfanium;trifluoromethanesulfonate is COC(=O)c1cc(OC(C)(C)C)c2ccccc2c1[S+](c1ccccc1)c1ccccc1.O=S(=O)([O-])C(F)(F)F.
What is the InChIKey of [2-methoxycarbonyl-4-[(2-methylpropan-2-yl)oxy]naphthalen-1-yl]-diphenylsulfanium;trifluoromethanesulfonate?
The InChIKey is ILEYQOFQZNYDDY-UHFFFAOYSA-M. The full InChI is InChI=1S/C28H27O3S.CHF3O3S/c1-28(2,3)31-25-19-24(27(29)30-4)26(23-18-12-11-17-22(23)25)32(20-13-7-5-8-14-20)21-15-9-6-10-16-21;2-1(3,4)8(5,6)7/h5-19H,1-4H3;(H,5,6,7)/q+1;/p-1.
What are the key properties of [2-methoxycarbonyl-4-[(2-methylpropan-2-yl)oxy]naphthalen-1-yl]-diphenylsulfanium;trifluoromethanesulfonate?
[2-methoxycarbonyl-4-[(2-methylpropan-2-yl)oxy]naphthalen-1-yl]-diphenylsulfanium;trifluoromethanesulfonate has a molecular weight of 592.66 g/mol, XLogP of 6.95, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methoxycarbonyl-4-[(2-methylpropan-2-yl)oxy]naphthalen-1-yl]-diphenylsulfanium;trifluoromethanesulfonate is sourced from PubChem (CID 18688734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).