About [3-[7-methyl-8-[2-methyl-7-[3-(trifluoromethylsulfonyloxy)phenyl]naphthalen-1-yl]naphthalen-2-yl]phenyl] trifluoromethanesulfonate
[3-[7-methyl-8-[2-methyl-7-[3-(trifluoromethylsulfonyloxy)phenyl]naphthalen-1-yl]naphthalen-2-yl]phenyl] trifluoromethanesulfonate (PubChem CID 59412889) has the molecular formula C36H24F6O6S2
and a molecular weight of 730.70 g/mol. Its IUPAC name is [3-[7-methyl-8-[2-methyl-7-[3-(trifluoromethylsulfonyloxy)phenyl]naphthalen-1-yl]naphthalen-2-yl]phenyl] trifluoromethanesulfonate.
Molecular Properties
| Compound Name | [3-[7-methyl-8-[2-methyl-7-[3-(trifluoromethylsulfonyloxy)phenyl]naphthalen-1-yl]naphthalen-2-yl]phenyl] trifluoromethanesulfonate |
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| PubChem CID | 59412889 |
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| Molecular Formula | C36H24F6O6S2 |
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| Molecular Weight | 730.70 g/mol |
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| Exact Mass | 730.09 |
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| IUPAC Name | [3-[7-methyl-8-[2-methyl-7-[3-(trifluoromethylsulfonyloxy)phenyl]naphthalen-1-yl]naphthalen-2-yl]phenyl] trifluoromethanesulfonate |
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| SMILES | Cc1ccc2ccc(-c3cccc(OS(=O)(=O)C(F)(F)F)c3)cc2c1-c1c(C)ccc2ccc(-c3cccc(OS(=O)(=O)C(F)(F)F)c3)cc12 |
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| InChI | InChI=1S/C36H24F6O6S2/c1-21-9-11-23-13-15-27(25-5-3-7-29(17-25)47-49(43,44)35(37,38)39)19-31(23)33(21)34-22(2)10-12-24-14-16-28(20-32(24)34)26-6-4-8-30(18-26)48-50(45,46)36(40,41)42/h3-20H,1-2H3 |
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| InChIKey | RSKFOKKMFHLSSK-UHFFFAOYSA-N |
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| XLogP | 10.07 |
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| TPSA | 86.74 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 50 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 730.70 |
| LogP ≤ 5 | 10.07 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of [3-[7-methyl-8-[2-methyl-7-[3-(trifluoromethylsulfonyloxy)phenyl]naphthalen-1-yl]naphthalen-2-yl]phenyl] trifluoromethanesulfonate?
The IUPAC name of [3-[7-methyl-8-[2-methyl-7-[3-(trifluoromethylsulfonyloxy)phenyl]naphthalen-1-yl]naphthalen-2-yl]phenyl] trifluoromethanesulfonate (CID 59412889) is [3-[7-methyl-8-[2-methyl-7-[3-(trifluoromethylsulfonyloxy)phenyl]naphthalen-1-yl]naphthalen-2-yl]phenyl] trifluoromethanesulfonate.
What is the SMILES notation for [3-[7-methyl-8-[2-methyl-7-[3-(trifluoromethylsulfonyloxy)phenyl]naphthalen-1-yl]naphthalen-2-yl]phenyl] trifluoromethanesulfonate?
The canonical SMILES for [3-[7-methyl-8-[2-methyl-7-[3-(trifluoromethylsulfonyloxy)phenyl]naphthalen-1-yl]naphthalen-2-yl]phenyl] trifluoromethanesulfonate is Cc1ccc2ccc(-c3cccc(OS(=O)(=O)C(F)(F)F)c3)cc2c1-c1c(C)ccc2ccc(-c3cccc(OS(=O)(=O)C(F)(F)F)c3)cc12.
What is the InChIKey of [3-[7-methyl-8-[2-methyl-7-[3-(trifluoromethylsulfonyloxy)phenyl]naphthalen-1-yl]naphthalen-2-yl]phenyl] trifluoromethanesulfonate?
The InChIKey is RSKFOKKMFHLSSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H24F6O6S2/c1-21-9-11-23-13-15-27(25-5-3-7-29(17-25)47-49(43,44)35(37,38)39)19-31(23)33(21)34-22(2)10-12-24-14-16-28(20-32(24)34)26-6-4-8-30(18-26)48-50(45,46)36(40,41)42/h3-20H,1-2H3.
What are the key properties of [3-[7-methyl-8-[2-methyl-7-[3-(trifluoromethylsulfonyloxy)phenyl]naphthalen-1-yl]naphthalen-2-yl]phenyl] trifluoromethanesulfonate?
[3-[7-methyl-8-[2-methyl-7-[3-(trifluoromethylsulfonyloxy)phenyl]naphthalen-1-yl]naphthalen-2-yl]phenyl] trifluoromethanesulfonate has a molecular weight of 730.70 g/mol, XLogP of 10.07, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[7-methyl-8-[2-methyl-7-[3-(trifluoromethylsulfonyloxy)phenyl]naphthalen-1-yl]naphthalen-2-yl]phenyl] trifluoromethanesulfonate is sourced from PubChem (CID 59412889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).