About 2-[(Z)-4-acetyloxy-2-(3,4-difluorophenyl)-3-(4-methylsulfonylphenyl)but-2-enoyl]oxyethyl-trimethylazanium
2-[(Z)-4-acetyloxy-2-(3,4-difluorophenyl)-3-(4-methylsulfonylphenyl)but-2-enoyl]oxyethyl-trimethylazanium (PubChem CID 11641774) has the molecular formula C24H28F2NO6S+
and a molecular weight of 496.55 g/mol. Its IUPAC name is 2-[(Z)-4-acetyloxy-2-(3,4-difluorophenyl)-3-(4-methylsulfonylphenyl)but-2-enoyl]oxyethyl-trimethylazanium.
Molecular Properties
| Compound Name | 2-[(Z)-4-acetyloxy-2-(3,4-difluorophenyl)-3-(4-methylsulfonylphenyl)but-2-enoyl]oxyethyl-trimethylazanium |
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| PubChem CID | 11641774 |
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| Molecular Formula | C24H28F2NO6S+ |
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| Molecular Weight | 496.55 g/mol |
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| Exact Mass | 496.16 |
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| IUPAC Name | 2-[(Z)-4-acetyloxy-2-(3,4-difluorophenyl)-3-(4-methylsulfonylphenyl)but-2-enoyl]oxyethyl-trimethylazanium |
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| SMILES | CC(=O)OC/C(=C(\C(=O)OCC[N+](C)(C)C)c1ccc(F)c(F)c1)c1ccc(S(C)(=O)=O)cc1 |
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| InChI | InChI=1S/C24H28F2NO6S/c1-16(28)33-15-20(17-6-9-19(10-7-17)34(5,30)31)23(18-8-11-21(25)22(26)14-18)24(29)32-13-12-27(2,3)4/h6-11,14H,12-13,15H2,1-5H3/q+1/b23-20+ |
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| InChIKey | IAFUSHTWDLSUIF-BSYVCWPDSA-N |
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| XLogP | 3.09 |
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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 | 9 |
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| Heavy Atoms | 34 |
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| Complexity | — |
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Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
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| MW ≤ 500 | 496.55 |
| LogP ≤ 5 | 3.09 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 2-[(Z)-4-acetyloxy-2-(3,4-difluorophenyl)-3-(4-methylsulfonylphenyl)but-2-enoyl]oxyethyl-trimethylazanium?
The IUPAC name of 2-[(Z)-4-acetyloxy-2-(3,4-difluorophenyl)-3-(4-methylsulfonylphenyl)but-2-enoyl]oxyethyl-trimethylazanium (CID 11641774) is 2-[(Z)-4-acetyloxy-2-(3,4-difluorophenyl)-3-(4-methylsulfonylphenyl)but-2-enoyl]oxyethyl-trimethylazanium.
What is the SMILES notation for 2-[(Z)-4-acetyloxy-2-(3,4-difluorophenyl)-3-(4-methylsulfonylphenyl)but-2-enoyl]oxyethyl-trimethylazanium?
The canonical SMILES for 2-[(Z)-4-acetyloxy-2-(3,4-difluorophenyl)-3-(4-methylsulfonylphenyl)but-2-enoyl]oxyethyl-trimethylazanium is CC(=O)OC/C(=C(\C(=O)OCC[N+](C)(C)C)c1ccc(F)c(F)c1)c1ccc(S(C)(=O)=O)cc1.
What is the InChIKey of 2-[(Z)-4-acetyloxy-2-(3,4-difluorophenyl)-3-(4-methylsulfonylphenyl)but-2-enoyl]oxyethyl-trimethylazanium?
The InChIKey is IAFUSHTWDLSUIF-BSYVCWPDSA-N. The full InChI is InChI=1S/C24H28F2NO6S/c1-16(28)33-15-20(17-6-9-19(10-7-17)34(5,30)31)23(18-8-11-21(25)22(26)14-18)24(29)32-13-12-27(2,3)4/h6-11,14H,12-13,15H2,1-5H3/q+1/b23-20+.
What are the key properties of 2-[(Z)-4-acetyloxy-2-(3,4-difluorophenyl)-3-(4-methylsulfonylphenyl)but-2-enoyl]oxyethyl-trimethylazanium?
2-[(Z)-4-acetyloxy-2-(3,4-difluorophenyl)-3-(4-methylsulfonylphenyl)but-2-enoyl]oxyethyl-trimethylazanium has a molecular weight of 496.55 g/mol, XLogP of 3.09, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(Z)-4-acetyloxy-2-(3,4-difluorophenyl)-3-(4-methylsulfonylphenyl)but-2-enoyl]oxyethyl-trimethylazanium is sourced from PubChem (CID 11641774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).