About [9,10-bis(4-butylphenyl)-6-(trifluoromethylsulfonyloxy)anthracen-2-yl] trifluoromethanesulfonate
[9,10-bis(4-butylphenyl)-6-(trifluoromethylsulfonyloxy)anthracen-2-yl] trifluoromethanesulfonate (PubChem CID 89327365) has the molecular formula C36H32F6O6S2
and a molecular weight of 738.77 g/mol. Its IUPAC name is [9,10-bis(4-butylphenyl)-6-(trifluoromethylsulfonyloxy)anthracen-2-yl] trifluoromethanesulfonate.
Molecular Properties
| Compound Name | [9,10-bis(4-butylphenyl)-6-(trifluoromethylsulfonyloxy)anthracen-2-yl] trifluoromethanesulfonate |
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| PubChem CID | 89327365 |
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| Molecular Formula | C36H32F6O6S2 |
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| Molecular Weight | 738.77 g/mol |
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| Exact Mass | 738.15 |
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| IUPAC Name | [9,10-bis(4-butylphenyl)-6-(trifluoromethylsulfonyloxy)anthracen-2-yl] trifluoromethanesulfonate |
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| SMILES | CCCCc1ccc(-c2c3ccc(OS(=O)(=O)C(F)(F)F)cc3c(-c3ccc(CCCC)cc3)c3ccc(OS(=O)(=O)C(F)(F)F)cc23)cc1 |
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| InChI | InChI=1S/C36H32F6O6S2/c1-3-5-7-23-9-13-25(14-10-23)33-29-19-17-28(48-50(45,46)36(40,41)42)22-32(29)34(26-15-11-24(12-16-26)8-6-4-2)30-20-18-27(21-31(30)33)47-49(43,44)35(37,38)39/h9-22H,3-8H2,1-2H3 |
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| InChIKey | LIFYKOLHGWKEGO-UHFFFAOYSA-N |
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| XLogP | 10.47 |
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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 | 12 |
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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 | 738.77 |
| LogP ≤ 5 | 10.47 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'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 [9,10-bis(4-butylphenyl)-6-(trifluoromethylsulfonyloxy)anthracen-2-yl] trifluoromethanesulfonate?
The IUPAC name of [9,10-bis(4-butylphenyl)-6-(trifluoromethylsulfonyloxy)anthracen-2-yl] trifluoromethanesulfonate (CID 89327365) is [9,10-bis(4-butylphenyl)-6-(trifluoromethylsulfonyloxy)anthracen-2-yl] trifluoromethanesulfonate.
What is the SMILES notation for [9,10-bis(4-butylphenyl)-6-(trifluoromethylsulfonyloxy)anthracen-2-yl] trifluoromethanesulfonate?
The canonical SMILES for [9,10-bis(4-butylphenyl)-6-(trifluoromethylsulfonyloxy)anthracen-2-yl] trifluoromethanesulfonate is CCCCc1ccc(-c2c3ccc(OS(=O)(=O)C(F)(F)F)cc3c(-c3ccc(CCCC)cc3)c3ccc(OS(=O)(=O)C(F)(F)F)cc23)cc1.
What is the InChIKey of [9,10-bis(4-butylphenyl)-6-(trifluoromethylsulfonyloxy)anthracen-2-yl] trifluoromethanesulfonate?
The InChIKey is LIFYKOLHGWKEGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H32F6O6S2/c1-3-5-7-23-9-13-25(14-10-23)33-29-19-17-28(48-50(45,46)36(40,41)42)22-32(29)34(26-15-11-24(12-16-26)8-6-4-2)30-20-18-27(21-31(30)33)47-49(43,44)35(37,38)39/h9-22H,3-8H2,1-2H3.
What are the key properties of [9,10-bis(4-butylphenyl)-6-(trifluoromethylsulfonyloxy)anthracen-2-yl] trifluoromethanesulfonate?
[9,10-bis(4-butylphenyl)-6-(trifluoromethylsulfonyloxy)anthracen-2-yl] trifluoromethanesulfonate has a molecular weight of 738.77 g/mol, XLogP of 10.47, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [9,10-bis(4-butylphenyl)-6-(trifluoromethylsulfonyloxy)anthracen-2-yl] trifluoromethanesulfonate is sourced from PubChem (CID 89327365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).