About magnesium;thianthrene 5-oxide;trifluoromethanesulfonate;trifluoromethylbenzene;5-[3-(trifluoromethyl)phenyl]thianthren-5-ium;trimethylsilyl trifluoromethanesulfonate;bromide
magnesium;thianthrene 5-oxide;trifluoromethanesulfonate;trifluoromethylbenzene;5-[3-(trifluoromethyl)phenyl]thianthren-5-ium;trimethylsilyl trifluoromethanesulfonate;bromide (PubChem CID 157172928) has the molecular formula C43H33BrF12MgO7S6Si
and a molecular weight of 1214.40 g/mol. Its IUPAC name is magnesium;thianthrene 5-oxide;trifluoromethanesulfonate;trifluoromethylbenzene;5-[3-(trifluoromethyl)phenyl]thianthren-5-ium;trimethylsilyl trifluoromethanesulfonate;bromide.
Molecular Properties
| Compound Name | magnesium;thianthrene 5-oxide;trifluoromethanesulfonate;trifluoromethylbenzene;5-[3-(trifluoromethyl)phenyl]thianthren-5-ium;trimethylsilyl trifluoromethanesulfonate;bromide |
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| PubChem CID | 157172928 |
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| Molecular Formula | C43H33BrF12MgO7S6Si |
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| Molecular Weight | 1214.40 g/mol |
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| Exact Mass | 1211.92 |
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| IUPAC Name | magnesium;thianthrene 5-oxide;trifluoromethanesulfonate;trifluoromethylbenzene;5-[3-(trifluoromethyl)phenyl]thianthren-5-ium;trimethylsilyl trifluoromethanesulfonate;bromide |
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| SMILES | C[Si](C)(C)OS(=O)(=O)C(F)(F)F.FC(F)(F)c1c[c-]ccc1.FC(F)(F)c1cccc([S+]2c3ccccc3Sc3ccccc32)c1.O=S(=O)([O-])C(F)(F)F.O=S1c2ccccc2Sc2ccccc21.[Br-].[Mg+2] |
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| InChI | InChI=1S/C19H12F3S2.C12H8OS2.C7H4F3.C4H9F3O3SSi.CHF3O3S.BrH.Mg/c20-19(21,22)13-6-5-7-14(12-13)24-17-10-3-1-8-15(17)23-16-9-2-4-11-18(16)24;13-15-11-7-3-1-5-9(11)14-10-6-2-4-8-12(10)15;8-7(9,10)6-4-2-1-3-5-6;1-12(2,3)10-11(8,9)4(5,6)7;2-1(3,4)8(5,6)7;;/h1-12H;1-8H;1-2,4-5H;1-3H3;(H,5,6,7);1H;/q+1;;-1;;;;+2/p-2 |
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| InChIKey | KGXVFAFVDXPPID-UHFFFAOYSA-L |
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| XLogP | 10.45 |
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| TPSA | 117.64 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 9 |
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| Rotatable Bonds | 3 |
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| Heavy Atoms | 71 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 1214.40 |
| LogP ≤ 5 | 10.45 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 9 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', '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 magnesium;thianthrene 5-oxide;trifluoromethanesulfonate;trifluoromethylbenzene;5-[3-(trifluoromethyl)phenyl]thianthren-5-ium;trimethylsilyl trifluoromethanesulfonate;bromide?
The IUPAC name of magnesium;thianthrene 5-oxide;trifluoromethanesulfonate;trifluoromethylbenzene;5-[3-(trifluoromethyl)phenyl]thianthren-5-ium;trimethylsilyl trifluoromethanesulfonate;bromide (CID 157172928) is magnesium;thianthrene 5-oxide;trifluoromethanesulfonate;trifluoromethylbenzene;5-[3-(trifluoromethyl)phenyl]thianthren-5-ium;trimethylsilyl trifluoromethanesulfonate;bromide.
What is the SMILES notation for magnesium;thianthrene 5-oxide;trifluoromethanesulfonate;trifluoromethylbenzene;5-[3-(trifluoromethyl)phenyl]thianthren-5-ium;trimethylsilyl trifluoromethanesulfonate;bromide?
The canonical SMILES for magnesium;thianthrene 5-oxide;trifluoromethanesulfonate;trifluoromethylbenzene;5-[3-(trifluoromethyl)phenyl]thianthren-5-ium;trimethylsilyl trifluoromethanesulfonate;bromide is C[Si](C)(C)OS(=O)(=O)C(F)(F)F.FC(F)(F)c1c[c-]ccc1.FC(F)(F)c1cccc([S+]2c3ccccc3Sc3ccccc32)c1.O=S(=O)([O-])C(F)(F)F.O=S1c2ccccc2Sc2ccccc21.[Br-].[Mg+2].
What is the InChIKey of magnesium;thianthrene 5-oxide;trifluoromethanesulfonate;trifluoromethylbenzene;5-[3-(trifluoromethyl)phenyl]thianthren-5-ium;trimethylsilyl trifluoromethanesulfonate;bromide?
The InChIKey is KGXVFAFVDXPPID-UHFFFAOYSA-L. The full InChI is InChI=1S/C19H12F3S2.C12H8OS2.C7H4F3.C4H9F3O3SSi.CHF3O3S.BrH.Mg/c20-19(21,22)13-6-5-7-14(12-13)24-17-10-3-1-8-15(17)23-16-9-2-4-11-18(16)24;13-15-11-7-3-1-5-9(11)14-10-6-2-4-8-12(10)15;8-7(9,10)6-4-2-1-3-5-6;1-12(2,3)10-11(8,9)4(5,6)7;2-1(3,4)8(5,6)7;;/h1-12H;1-8H;1-2,4-5H;1-3H3;(H,5,6,7);1H;/q+1;;-1;;;;+2/p-2.
What are the key properties of magnesium;thianthrene 5-oxide;trifluoromethanesulfonate;trifluoromethylbenzene;5-[3-(trifluoromethyl)phenyl]thianthren-5-ium;trimethylsilyl trifluoromethanesulfonate;bromide?
magnesium;thianthrene 5-oxide;trifluoromethanesulfonate;trifluoromethylbenzene;5-[3-(trifluoromethyl)phenyl]thianthren-5-ium;trimethylsilyl trifluoromethanesulfonate;bromide has a molecular weight of 1214.40 g/mol, XLogP of 10.45, 3 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for magnesium;thianthrene 5-oxide;trifluoromethanesulfonate;trifluoromethylbenzene;5-[3-(trifluoromethyl)phenyl]thianthren-5-ium;trimethylsilyl trifluoromethanesulfonate;bromide is sourced from PubChem (CID 157172928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).