About (E)-7-[3-[[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]sulfonylamino]-2-bicyclo[2.2.2]octanyl]hept-5-enoic acid
(E)-7-[3-[[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]sulfonylamino]-2-bicyclo[2.2.2]octanyl]hept-5-enoic acid (PubChem CID 18797869) has the molecular formula C24H30F3NO4S
and a molecular weight of 485.57 g/mol. Its IUPAC name is (E)-7-[3-[[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]sulfonylamino]-2-bicyclo[2.2.2]octanyl]hept-5-enoic acid.
Molecular Properties
| Compound Name | (E)-7-[3-[[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]sulfonylamino]-2-bicyclo[2.2.2]octanyl]hept-5-enoic acid |
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| PubChem CID | 18797869 |
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| Molecular Formula | C24H30F3NO4S |
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| Molecular Weight | 485.57 g/mol |
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| Exact Mass | 485.18 |
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| IUPAC Name | (E)-7-[3-[[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]sulfonylamino]-2-bicyclo[2.2.2]octanyl]hept-5-enoic acid |
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| SMILES | O=C(O)CCC/C=C/CC1C2CCC(CC2)C1NS(=O)(=O)/C=C/c1cccc(C(F)(F)F)c1 |
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| InChI | InChI=1S/C24H30F3NO4S/c25-24(26,27)20-7-5-6-17(16-20)14-15-33(31,32)28-23-19-12-10-18(11-13-19)21(23)8-3-1-2-4-9-22(29)30/h1,3,5-7,14-16,18-19,21,23,28H,2,4,8-13H2,(H,29,30)/b3-1+,15-14+ |
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| InChIKey | YNOGTOSVBNZTLG-ONEZXHGESA-N |
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| XLogP | 5.60 |
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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 | 10 |
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| Heavy Atoms | 33 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 485.57 |
| LogP ≤ 5 | 5.60 |
| 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)-7-[3-[[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]sulfonylamino]-2-bicyclo[2.2.2]octanyl]hept-5-enoic acid?
The IUPAC name of (E)-7-[3-[[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]sulfonylamino]-2-bicyclo[2.2.2]octanyl]hept-5-enoic acid (CID 18797869) is (E)-7-[3-[[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]sulfonylamino]-2-bicyclo[2.2.2]octanyl]hept-5-enoic acid.
What is the SMILES notation for (E)-7-[3-[[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]sulfonylamino]-2-bicyclo[2.2.2]octanyl]hept-5-enoic acid?
The canonical SMILES for (E)-7-[3-[[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]sulfonylamino]-2-bicyclo[2.2.2]octanyl]hept-5-enoic acid is O=C(O)CCC/C=C/CC1C2CCC(CC2)C1NS(=O)(=O)/C=C/c1cccc(C(F)(F)F)c1.
What is the InChIKey of (E)-7-[3-[[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]sulfonylamino]-2-bicyclo[2.2.2]octanyl]hept-5-enoic acid?
The InChIKey is YNOGTOSVBNZTLG-ONEZXHGESA-N. The full InChI is InChI=1S/C24H30F3NO4S/c25-24(26,27)20-7-5-6-17(16-20)14-15-33(31,32)28-23-19-12-10-18(11-13-19)21(23)8-3-1-2-4-9-22(29)30/h1,3,5-7,14-16,18-19,21,23,28H,2,4,8-13H2,(H,29,30)/b3-1+,15-14+.
What are the key properties of (E)-7-[3-[[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]sulfonylamino]-2-bicyclo[2.2.2]octanyl]hept-5-enoic acid?
(E)-7-[3-[[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]sulfonylamino]-2-bicyclo[2.2.2]octanyl]hept-5-enoic acid has a molecular weight of 485.57 g/mol, XLogP of 5.60, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-7-[3-[[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]sulfonylamino]-2-bicyclo[2.2.2]octanyl]hept-5-enoic acid is sourced from PubChem (CID 18797869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).