About [4-[2-[5-[3,5-bis(trifluoromethyl)phenyl]-2-methylthiophen-3-yl]cyclopenten-1-yl]phenyl] trifluoromethanesulfonate
[4-[2-[5-[3,5-bis(trifluoromethyl)phenyl]-2-methylthiophen-3-yl]cyclopenten-1-yl]phenyl] trifluoromethanesulfonate (PubChem CID 134160026) has the molecular formula C25H17F9O3S2
and a molecular weight of 600.52 g/mol. Its IUPAC name is [4-[2-[5-[3,5-bis(trifluoromethyl)phenyl]-2-methylthiophen-3-yl]cyclopenten-1-yl]phenyl] trifluoromethanesulfonate.
Molecular Properties
| Compound Name | [4-[2-[5-[3,5-bis(trifluoromethyl)phenyl]-2-methylthiophen-3-yl]cyclopenten-1-yl]phenyl] trifluoromethanesulfonate |
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| PubChem CID | 134160026 |
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| Molecular Formula | C25H17F9O3S2 |
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| Molecular Weight | 600.52 g/mol |
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| Exact Mass | 600.05 |
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| IUPAC Name | [4-[2-[5-[3,5-bis(trifluoromethyl)phenyl]-2-methylthiophen-3-yl]cyclopenten-1-yl]phenyl] trifluoromethanesulfonate |
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| SMILES | Cc1sc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1C1=C(c2ccc(OS(=O)(=O)C(F)(F)F)cc2)CCC1 |
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| InChI | InChI=1S/C25H17F9O3S2/c1-13-21(12-22(38-13)15-9-16(23(26,27)28)11-17(10-15)24(29,30)31)20-4-2-3-19(20)14-5-7-18(8-6-14)37-39(35,36)25(32,33)34/h5-12H,2-4H2,1H3 |
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| InChIKey | AJWRDWOBSQWCAC-UHFFFAOYSA-N |
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| XLogP | 9.08 |
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| TPSA | 43.37 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 4 |
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| Rotatable Bonds | 5 |
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| Heavy Atoms | 39 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 600.52 |
| LogP ≤ 5 | 9.08 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 4 |
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 [4-[2-[5-[3,5-bis(trifluoromethyl)phenyl]-2-methylthiophen-3-yl]cyclopenten-1-yl]phenyl] trifluoromethanesulfonate?
The IUPAC name of [4-[2-[5-[3,5-bis(trifluoromethyl)phenyl]-2-methylthiophen-3-yl]cyclopenten-1-yl]phenyl] trifluoromethanesulfonate (CID 134160026) is [4-[2-[5-[3,5-bis(trifluoromethyl)phenyl]-2-methylthiophen-3-yl]cyclopenten-1-yl]phenyl] trifluoromethanesulfonate.
What is the SMILES notation for [4-[2-[5-[3,5-bis(trifluoromethyl)phenyl]-2-methylthiophen-3-yl]cyclopenten-1-yl]phenyl] trifluoromethanesulfonate?
The canonical SMILES for [4-[2-[5-[3,5-bis(trifluoromethyl)phenyl]-2-methylthiophen-3-yl]cyclopenten-1-yl]phenyl] trifluoromethanesulfonate is Cc1sc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1C1=C(c2ccc(OS(=O)(=O)C(F)(F)F)cc2)CCC1.
What is the InChIKey of [4-[2-[5-[3,5-bis(trifluoromethyl)phenyl]-2-methylthiophen-3-yl]cyclopenten-1-yl]phenyl] trifluoromethanesulfonate?
The InChIKey is AJWRDWOBSQWCAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17F9O3S2/c1-13-21(12-22(38-13)15-9-16(23(26,27)28)11-17(10-15)24(29,30)31)20-4-2-3-19(20)14-5-7-18(8-6-14)37-39(35,36)25(32,33)34/h5-12H,2-4H2,1H3.
What are the key properties of [4-[2-[5-[3,5-bis(trifluoromethyl)phenyl]-2-methylthiophen-3-yl]cyclopenten-1-yl]phenyl] trifluoromethanesulfonate?
[4-[2-[5-[3,5-bis(trifluoromethyl)phenyl]-2-methylthiophen-3-yl]cyclopenten-1-yl]phenyl] trifluoromethanesulfonate has a molecular weight of 600.52 g/mol, XLogP of 9.08, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-[5-[3,5-bis(trifluoromethyl)phenyl]-2-methylthiophen-3-yl]cyclopenten-1-yl]phenyl] trifluoromethanesulfonate is sourced from PubChem (CID 134160026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).