About (E)-3-[3-dodecoxy-6-[2-sulfo-2-[3-(trifluoromethylsulfonylamino)phenyl]ethyl]-2-pyridinyl]prop-2-enoic acid
(E)-3-[3-dodecoxy-6-[2-sulfo-2-[3-(trifluoromethylsulfonylamino)phenyl]ethyl]-2-pyridinyl]prop-2-enoic acid (PubChem CID 174363476) has the molecular formula C29H39F3N2O8S2
and a molecular weight of 664.77 g/mol. Its IUPAC name is (E)-3-[3-dodecoxy-6-[2-sulfo-2-[3-(trifluoromethylsulfonylamino)phenyl]ethyl]-2-pyridinyl]prop-2-enoic acid.
Molecular Properties
| Compound Name | (E)-3-[3-dodecoxy-6-[2-sulfo-2-[3-(trifluoromethylsulfonylamino)phenyl]ethyl]-2-pyridinyl]prop-2-enoic acid |
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| PubChem CID | 174363476 |
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| Molecular Formula | C29H39F3N2O8S2 |
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| Molecular Weight | 664.77 g/mol |
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| Exact Mass | 664.21 |
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| IUPAC Name | (E)-3-[3-dodecoxy-6-[2-sulfo-2-[3-(trifluoromethylsulfonylamino)phenyl]ethyl]-2-pyridinyl]prop-2-enoic acid |
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| SMILES | CCCCCCCCCCCCOc1ccc(CC(c2cccc(NS(=O)(=O)C(F)(F)F)c2)S(=O)(=O)O)nc1/C=C/C(=O)O |
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| InChI | InChI=1S/C29H39F3N2O8S2/c1-2-3-4-5-6-7-8-9-10-11-19-42-26-17-15-23(33-25(26)16-18-28(35)36)21-27(43(37,38)39)22-13-12-14-24(20-22)34-44(40,41)29(30,31)32/h12-18,20,27,34H,2-11,19,21H2,1H3,(H,35,36)(H,37,38,39)/b18-16+ |
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| InChIKey | AOUPEPOSXPOKIW-FBMGVBCBSA-N |
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| XLogP | 6.91 |
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| TPSA | 159.96 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 20 |
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| Heavy Atoms | 44 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 664.77 |
| LogP ≤ 5 | 6.91 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of (E)-3-[3-dodecoxy-6-[2-sulfo-2-[3-(trifluoromethylsulfonylamino)phenyl]ethyl]-2-pyridinyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[3-dodecoxy-6-[2-sulfo-2-[3-(trifluoromethylsulfonylamino)phenyl]ethyl]-2-pyridinyl]prop-2-enoic acid (CID 174363476) is (E)-3-[3-dodecoxy-6-[2-sulfo-2-[3-(trifluoromethylsulfonylamino)phenyl]ethyl]-2-pyridinyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[3-dodecoxy-6-[2-sulfo-2-[3-(trifluoromethylsulfonylamino)phenyl]ethyl]-2-pyridinyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[3-dodecoxy-6-[2-sulfo-2-[3-(trifluoromethylsulfonylamino)phenyl]ethyl]-2-pyridinyl]prop-2-enoic acid is CCCCCCCCCCCCOc1ccc(CC(c2cccc(NS(=O)(=O)C(F)(F)F)c2)S(=O)(=O)O)nc1/C=C/C(=O)O.
What is the InChIKey of (E)-3-[3-dodecoxy-6-[2-sulfo-2-[3-(trifluoromethylsulfonylamino)phenyl]ethyl]-2-pyridinyl]prop-2-enoic acid?
The InChIKey is AOUPEPOSXPOKIW-FBMGVBCBSA-N. The full InChI is InChI=1S/C29H39F3N2O8S2/c1-2-3-4-5-6-7-8-9-10-11-19-42-26-17-15-23(33-25(26)16-18-28(35)36)21-27(43(37,38)39)22-13-12-14-24(20-22)34-44(40,41)29(30,31)32/h12-18,20,27,34H,2-11,19,21H2,1H3,(H,35,36)(H,37,38,39)/b18-16+.
What are the key properties of (E)-3-[3-dodecoxy-6-[2-sulfo-2-[3-(trifluoromethylsulfonylamino)phenyl]ethyl]-2-pyridinyl]prop-2-enoic acid?
(E)-3-[3-dodecoxy-6-[2-sulfo-2-[3-(trifluoromethylsulfonylamino)phenyl]ethyl]-2-pyridinyl]prop-2-enoic acid has a molecular weight of 664.77 g/mol, XLogP of 6.91, 20 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-dodecoxy-6-[2-sulfo-2-[3-(trifluoromethylsulfonylamino)phenyl]ethyl]-2-pyridinyl]prop-2-enoic acid is sourced from PubChem (CID 174363476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).