About (E)-6-[6-[[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]sulfonylamino]-2-bicyclo[2.2.2]octanyl]hex-5-enoic acid
(E)-6-[6-[[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]sulfonylamino]-2-bicyclo[2.2.2]octanyl]hex-5-enoic acid (PubChem CID 18797873) has the molecular formula C23H28F3NO4S
and a molecular weight of 471.54 g/mol. Its IUPAC name is (E)-6-[6-[[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]sulfonylamino]-2-bicyclo[2.2.2]octanyl]hex-5-enoic acid.
Molecular Properties
| Compound Name | (E)-6-[6-[[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]sulfonylamino]-2-bicyclo[2.2.2]octanyl]hex-5-enoic acid |
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| PubChem CID | 18797873 |
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| Molecular Formula | C23H28F3NO4S |
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| Molecular Weight | 471.54 g/mol |
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| Exact Mass | 471.17 |
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| IUPAC Name | (E)-6-[6-[[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]sulfonylamino]-2-bicyclo[2.2.2]octanyl]hex-5-enoic acid |
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| SMILES | O=C(O)CCC/C=C/C1CC2CCC1C(NS(=O)(=O)/C=C/c1cccc(C(F)(F)F)c1)C2 |
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| InChI | InChI=1S/C23H28F3NO4S/c24-23(25,26)19-7-4-5-16(14-19)11-12-32(30,31)27-21-15-17-9-10-20(21)18(13-17)6-2-1-3-8-22(28)29/h2,4-7,11-12,14,17-18,20-21,27H,1,3,8-10,13,15H2,(H,28,29)/b6-2+,12-11+ |
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| InChIKey | NEORZVSPUPWAEV-GFRLXSQGSA-N |
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| XLogP | 5.21 |
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| TPSA | 83.47 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 3 |
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| Rotatable Bonds | 9 |
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| Heavy Atoms | 32 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 471.54 |
| LogP ≤ 5 | 5.21 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 3 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of (E)-6-[6-[[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]sulfonylamino]-2-bicyclo[2.2.2]octanyl]hex-5-enoic acid?
The IUPAC name of (E)-6-[6-[[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]sulfonylamino]-2-bicyclo[2.2.2]octanyl]hex-5-enoic acid (CID 18797873) is (E)-6-[6-[[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]sulfonylamino]-2-bicyclo[2.2.2]octanyl]hex-5-enoic acid.
What is the SMILES notation for (E)-6-[6-[[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]sulfonylamino]-2-bicyclo[2.2.2]octanyl]hex-5-enoic acid?
The canonical SMILES for (E)-6-[6-[[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]sulfonylamino]-2-bicyclo[2.2.2]octanyl]hex-5-enoic acid is O=C(O)CCC/C=C/C1CC2CCC1C(NS(=O)(=O)/C=C/c1cccc(C(F)(F)F)c1)C2.
What is the InChIKey of (E)-6-[6-[[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]sulfonylamino]-2-bicyclo[2.2.2]octanyl]hex-5-enoic acid?
The InChIKey is NEORZVSPUPWAEV-GFRLXSQGSA-N. The full InChI is InChI=1S/C23H28F3NO4S/c24-23(25,26)19-7-4-5-16(14-19)11-12-32(30,31)27-21-15-17-9-10-20(21)18(13-17)6-2-1-3-8-22(28)29/h2,4-7,11-12,14,17-18,20-21,27H,1,3,8-10,13,15H2,(H,28,29)/b6-2+,12-11+.
What are the key properties of (E)-6-[6-[[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]sulfonylamino]-2-bicyclo[2.2.2]octanyl]hex-5-enoic acid?
(E)-6-[6-[[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]sulfonylamino]-2-bicyclo[2.2.2]octanyl]hex-5-enoic acid has a molecular weight of 471.54 g/mol, XLogP of 5.21, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-6-[6-[[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]sulfonylamino]-2-bicyclo[2.2.2]octanyl]hex-5-enoic acid is sourced from PubChem (CID 18797873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).