About 1-O-ethyl 3-O-[1-(4-methylphenyl)ethyl] 2-[[3,5-bis(trifluoromethyl)phenyl]sulfonyloxymethyl]-2-methylpropanedioate
1-O-ethyl 3-O-[1-(4-methylphenyl)ethyl] 2-[[3,5-bis(trifluoromethyl)phenyl]sulfonyloxymethyl]-2-methylpropanedioate (PubChem CID 88920688) has the molecular formula C24H24F6O7S
and a molecular weight of 570.50 g/mol. Its IUPAC name is 1-O-ethyl 3-O-[1-(4-methylphenyl)ethyl] 2-[[3,5-bis(trifluoromethyl)phenyl]sulfonyloxymethyl]-2-methylpropanedioate.
Molecular Properties
| Compound Name | 1-O-ethyl 3-O-[1-(4-methylphenyl)ethyl] 2-[[3,5-bis(trifluoromethyl)phenyl]sulfonyloxymethyl]-2-methylpropanedioate |
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| PubChem CID | 88920688 |
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| Molecular Formula | C24H24F6O7S |
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| Molecular Weight | 570.50 g/mol |
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| Exact Mass | 570.11 |
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| IUPAC Name | 1-O-ethyl 3-O-[1-(4-methylphenyl)ethyl] 2-[[3,5-bis(trifluoromethyl)phenyl]sulfonyloxymethyl]-2-methylpropanedioate |
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| SMILES | CCOC(=O)C(C)(COS(=O)(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(=O)OC(C)c1ccc(C)cc1 |
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| InChI | InChI=1S/C24H24F6O7S/c1-5-35-20(31)22(4,21(32)37-15(3)16-8-6-14(2)7-9-16)13-36-38(33,34)19-11-17(23(25,26)27)10-18(12-19)24(28,29)30/h6-12,15H,5,13H2,1-4H3 |
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| InChIKey | ZCWKMUAXGWSBOV-UHFFFAOYSA-N |
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| XLogP | 5.61 |
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| TPSA | 95.97 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 9 |
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| Heavy Atoms | 38 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 570.50 |
| LogP ≤ 5 | 5.61 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 1-O-ethyl 3-O-[1-(4-methylphenyl)ethyl] 2-[[3,5-bis(trifluoromethyl)phenyl]sulfonyloxymethyl]-2-methylpropanedioate?
The IUPAC name of 1-O-ethyl 3-O-[1-(4-methylphenyl)ethyl] 2-[[3,5-bis(trifluoromethyl)phenyl]sulfonyloxymethyl]-2-methylpropanedioate (CID 88920688) is 1-O-ethyl 3-O-[1-(4-methylphenyl)ethyl] 2-[[3,5-bis(trifluoromethyl)phenyl]sulfonyloxymethyl]-2-methylpropanedioate.
What is the SMILES notation for 1-O-ethyl 3-O-[1-(4-methylphenyl)ethyl] 2-[[3,5-bis(trifluoromethyl)phenyl]sulfonyloxymethyl]-2-methylpropanedioate?
The canonical SMILES for 1-O-ethyl 3-O-[1-(4-methylphenyl)ethyl] 2-[[3,5-bis(trifluoromethyl)phenyl]sulfonyloxymethyl]-2-methylpropanedioate is CCOC(=O)C(C)(COS(=O)(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(=O)OC(C)c1ccc(C)cc1.
What is the InChIKey of 1-O-ethyl 3-O-[1-(4-methylphenyl)ethyl] 2-[[3,5-bis(trifluoromethyl)phenyl]sulfonyloxymethyl]-2-methylpropanedioate?
The InChIKey is ZCWKMUAXGWSBOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24F6O7S/c1-5-35-20(31)22(4,21(32)37-15(3)16-8-6-14(2)7-9-16)13-36-38(33,34)19-11-17(23(25,26)27)10-18(12-19)24(28,29)30/h6-12,15H,5,13H2,1-4H3.
What are the key properties of 1-O-ethyl 3-O-[1-(4-methylphenyl)ethyl] 2-[[3,5-bis(trifluoromethyl)phenyl]sulfonyloxymethyl]-2-methylpropanedioate?
1-O-ethyl 3-O-[1-(4-methylphenyl)ethyl] 2-[[3,5-bis(trifluoromethyl)phenyl]sulfonyloxymethyl]-2-methylpropanedioate has a molecular weight of 570.50 g/mol, XLogP of 5.61, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-ethyl 3-O-[1-(4-methylphenyl)ethyl] 2-[[3,5-bis(trifluoromethyl)phenyl]sulfonyloxymethyl]-2-methylpropanedioate is sourced from PubChem (CID 88920688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).