About (3-methoxyphenyl)-bis[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]sulfanium;trifluoromethanesulfonate
(3-methoxyphenyl)-bis[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]sulfanium;trifluoromethanesulfonate (PubChem CID 22901796) has the molecular formula C32H37F3O10S2
and a molecular weight of 702.77 g/mol. Its IUPAC name is (3-methoxyphenyl)-bis[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]sulfanium;trifluoromethanesulfonate.
Molecular Properties
| Compound Name | (3-methoxyphenyl)-bis[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]sulfanium;trifluoromethanesulfonate |
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| PubChem CID | 22901796 |
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| Molecular Formula | C32H37F3O10S2 |
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| Molecular Weight | 702.77 g/mol |
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| Exact Mass | 702.18 |
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| IUPAC Name | (3-methoxyphenyl)-bis[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]sulfanium;trifluoromethanesulfonate |
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| SMILES | COc1cccc([S+](c2ccc(OCC(=O)OC(C)(C)C)cc2)c2ccc(OCC(=O)OC(C)(C)C)cc2)c1.O=S(=O)([O-])C(F)(F)F |
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| InChI | InChI=1S/C31H37O7S.CHF3O3S/c1-30(2,3)37-28(32)20-35-22-11-15-25(16-12-22)39(27-10-8-9-24(19-27)34-7)26-17-13-23(14-18-26)36-21-29(33)38-31(4,5)6;2-1(3,4)8(5,6)7/h8-19H,20-21H2,1-7H3;(H,5,6,7)/q+1;/p-1 |
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| InChIKey | UNUBCFIBFJGKPE-UHFFFAOYSA-M |
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| XLogP | 6.28 |
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| TPSA | 137.49 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 10 |
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| Rotatable Bonds | 10 |
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| Heavy Atoms | 47 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 702.77 |
| LogP ≤ 5 | 6.28 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 10 |
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 (3-methoxyphenyl)-bis[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]sulfanium;trifluoromethanesulfonate?
The IUPAC name of (3-methoxyphenyl)-bis[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]sulfanium;trifluoromethanesulfonate (CID 22901796) is (3-methoxyphenyl)-bis[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]sulfanium;trifluoromethanesulfonate.
What is the SMILES notation for (3-methoxyphenyl)-bis[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]sulfanium;trifluoromethanesulfonate?
The canonical SMILES for (3-methoxyphenyl)-bis[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]sulfanium;trifluoromethanesulfonate is COc1cccc([S+](c2ccc(OCC(=O)OC(C)(C)C)cc2)c2ccc(OCC(=O)OC(C)(C)C)cc2)c1.O=S(=O)([O-])C(F)(F)F.
What is the InChIKey of (3-methoxyphenyl)-bis[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]sulfanium;trifluoromethanesulfonate?
The InChIKey is UNUBCFIBFJGKPE-UHFFFAOYSA-M. The full InChI is InChI=1S/C31H37O7S.CHF3O3S/c1-30(2,3)37-28(32)20-35-22-11-15-25(16-12-22)39(27-10-8-9-24(19-27)34-7)26-17-13-23(14-18-26)36-21-29(33)38-31(4,5)6;2-1(3,4)8(5,6)7/h8-19H,20-21H2,1-7H3;(H,5,6,7)/q+1;/p-1.
What are the key properties of (3-methoxyphenyl)-bis[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]sulfanium;trifluoromethanesulfonate?
(3-methoxyphenyl)-bis[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]sulfanium;trifluoromethanesulfonate has a molecular weight of 702.77 g/mol, XLogP of 6.28, 10 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methoxyphenyl)-bis[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]sulfanium;trifluoromethanesulfonate is sourced from PubChem (CID 22901796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).