About 2-[(Z)-4-acetyloxy-2-(3-fluorophenyl)-3-(4-methylsulfonylphenyl)but-2-enoyl]oxyethyl-trimethylazanium bromide
2-[(Z)-4-acetyloxy-2-(3-fluorophenyl)-3-(4-methylsulfonylphenyl)but-2-enoyl]oxyethyl-trimethylazanium bromide (PubChem CID 11541332) has the molecular formula C24H29BrFNO6S
and a molecular weight of 558.47 g/mol. Its IUPAC name is 2-[(Z)-4-acetyloxy-2-(3-fluorophenyl)-3-(4-methylsulfonylphenyl)but-2-enoyl]oxyethyl-trimethylazanium bromide.
Molecular Properties
| Compound Name | 2-[(Z)-4-acetyloxy-2-(3-fluorophenyl)-3-(4-methylsulfonylphenyl)but-2-enoyl]oxyethyl-trimethylazanium bromide |
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| PubChem CID | 11541332 |
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| Molecular Formula | C24H29BrFNO6S |
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| Molecular Weight | 558.47 g/mol |
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| Exact Mass | 557.09 |
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| IUPAC Name | 2-[(Z)-4-acetyloxy-2-(3-fluorophenyl)-3-(4-methylsulfonylphenyl)but-2-enoyl]oxyethyl-trimethylazanium bromide |
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| SMILES | CC(=O)OC/C(=C(\C(=O)OCC[N+](C)(C)C)c1cccc(F)c1)c1ccc(S(C)(=O)=O)cc1.[Br-] |
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| InChI | InChI=1S/C24H29FNO6S.BrH/c1-17(27)32-16-22(18-9-11-21(12-10-18)33(5,29)30)23(19-7-6-8-20(25)15-19)24(28)31-14-13-26(2,3)4;/h6-12,15H,13-14,16H2,1-5H3;1H/q+1;/p-1/b23-22+; |
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| InChIKey | OKARFJPKDBWOSK-PGCQSHBKSA-M |
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| XLogP | -0.04 |
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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
1 violation
| Rule | Value |
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| MW ≤ 500 | 558.47 |
| LogP ≤ 5 | -0.04 |
| 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-fluorophenyl)-3-(4-methylsulfonylphenyl)but-2-enoyl]oxyethyl-trimethylazanium bromide?
The IUPAC name of 2-[(Z)-4-acetyloxy-2-(3-fluorophenyl)-3-(4-methylsulfonylphenyl)but-2-enoyl]oxyethyl-trimethylazanium bromide (CID 11541332) is 2-[(Z)-4-acetyloxy-2-(3-fluorophenyl)-3-(4-methylsulfonylphenyl)but-2-enoyl]oxyethyl-trimethylazanium bromide.
What is the SMILES notation for 2-[(Z)-4-acetyloxy-2-(3-fluorophenyl)-3-(4-methylsulfonylphenyl)but-2-enoyl]oxyethyl-trimethylazanium bromide?
The canonical SMILES for 2-[(Z)-4-acetyloxy-2-(3-fluorophenyl)-3-(4-methylsulfonylphenyl)but-2-enoyl]oxyethyl-trimethylazanium bromide is CC(=O)OC/C(=C(\C(=O)OCC[N+](C)(C)C)c1cccc(F)c1)c1ccc(S(C)(=O)=O)cc1.[Br-].
What is the InChIKey of 2-[(Z)-4-acetyloxy-2-(3-fluorophenyl)-3-(4-methylsulfonylphenyl)but-2-enoyl]oxyethyl-trimethylazanium bromide?
The InChIKey is OKARFJPKDBWOSK-PGCQSHBKSA-M. The full InChI is InChI=1S/C24H29FNO6S.BrH/c1-17(27)32-16-22(18-9-11-21(12-10-18)33(5,29)30)23(19-7-6-8-20(25)15-19)24(28)31-14-13-26(2,3)4;/h6-12,15H,13-14,16H2,1-5H3;1H/q+1;/p-1/b23-22+;.
What are the key properties of 2-[(Z)-4-acetyloxy-2-(3-fluorophenyl)-3-(4-methylsulfonylphenyl)but-2-enoyl]oxyethyl-trimethylazanium bromide?
2-[(Z)-4-acetyloxy-2-(3-fluorophenyl)-3-(4-methylsulfonylphenyl)but-2-enoyl]oxyethyl-trimethylazanium bromide has a molecular weight of 558.47 g/mol, XLogP of -0.04, 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-fluorophenyl)-3-(4-methylsulfonylphenyl)but-2-enoyl]oxyethyl-trimethylazanium bromide is sourced from PubChem (CID 11541332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).