About 3-[4-[[3-[4-(2-carboxyethenyl)phenyl]sulfanyl-2-ethoxycarbonyl-4,5-dioxooxolan-2-yl]methylsulfanyl]phenyl]prop-2-enoic acid
3-[4-[[3-[4-(2-carboxyethenyl)phenyl]sulfanyl-2-ethoxycarbonyl-4,5-dioxooxolan-2-yl]methylsulfanyl]phenyl]prop-2-enoic acid (PubChem CID 90794083) has the molecular formula C26H22O9S2
and a molecular weight of 542.59 g/mol. Its IUPAC name is 3-[4-[[3-[4-(2-carboxyethenyl)phenyl]sulfanyl-2-ethoxycarbonyl-4,5-dioxooxolan-2-yl]methylsulfanyl]phenyl]prop-2-enoic acid.
Molecular Properties
| Compound Name | 3-[4-[[3-[4-(2-carboxyethenyl)phenyl]sulfanyl-2-ethoxycarbonyl-4,5-dioxooxolan-2-yl]methylsulfanyl]phenyl]prop-2-enoic acid |
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| PubChem CID | 90794083 |
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| Molecular Formula | C26H22O9S2 |
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| Molecular Weight | 542.59 g/mol |
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| Exact Mass | 542.07 |
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| IUPAC Name | 3-[4-[[3-[4-(2-carboxyethenyl)phenyl]sulfanyl-2-ethoxycarbonyl-4,5-dioxooxolan-2-yl]methylsulfanyl]phenyl]prop-2-enoic acid |
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| SMILES | CCOC(=O)C1(CSc2ccc(C=CC(=O)O)cc2)OC(=O)C(=O)C1Sc1ccc(C=CC(=O)O)cc1 |
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| InChI | InChI=1S/C26H22O9S2/c1-2-34-25(33)26(15-36-18-9-3-16(4-10-18)7-13-20(27)28)23(22(31)24(32)35-26)37-19-11-5-17(6-12-19)8-14-21(29)30/h3-14,23H,2,15H2,1H3,(H,27,28)(H,29,30) |
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| InChIKey | GQXINWCYLGQHJM-UHFFFAOYSA-N |
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| XLogP | 3.56 |
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| TPSA | 144.27 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 9 |
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| Rotatable Bonds | 11 |
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| Heavy Atoms | 37 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 542.59 |
| LogP ≤ 5 | 3.56 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 9 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 3-[4-[[3-[4-(2-carboxyethenyl)phenyl]sulfanyl-2-ethoxycarbonyl-4,5-dioxooxolan-2-yl]methylsulfanyl]phenyl]prop-2-enoic acid?
The IUPAC name of 3-[4-[[3-[4-(2-carboxyethenyl)phenyl]sulfanyl-2-ethoxycarbonyl-4,5-dioxooxolan-2-yl]methylsulfanyl]phenyl]prop-2-enoic acid (CID 90794083) is 3-[4-[[3-[4-(2-carboxyethenyl)phenyl]sulfanyl-2-ethoxycarbonyl-4,5-dioxooxolan-2-yl]methylsulfanyl]phenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[4-[[3-[4-(2-carboxyethenyl)phenyl]sulfanyl-2-ethoxycarbonyl-4,5-dioxooxolan-2-yl]methylsulfanyl]phenyl]prop-2-enoic acid?
The canonical SMILES for 3-[4-[[3-[4-(2-carboxyethenyl)phenyl]sulfanyl-2-ethoxycarbonyl-4,5-dioxooxolan-2-yl]methylsulfanyl]phenyl]prop-2-enoic acid is CCOC(=O)C1(CSc2ccc(C=CC(=O)O)cc2)OC(=O)C(=O)C1Sc1ccc(C=CC(=O)O)cc1.
What is the InChIKey of 3-[4-[[3-[4-(2-carboxyethenyl)phenyl]sulfanyl-2-ethoxycarbonyl-4,5-dioxooxolan-2-yl]methylsulfanyl]phenyl]prop-2-enoic acid?
The InChIKey is GQXINWCYLGQHJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22O9S2/c1-2-34-25(33)26(15-36-18-9-3-16(4-10-18)7-13-20(27)28)23(22(31)24(32)35-26)37-19-11-5-17(6-12-19)8-14-21(29)30/h3-14,23H,2,15H2,1H3,(H,27,28)(H,29,30).
What are the key properties of 3-[4-[[3-[4-(2-carboxyethenyl)phenyl]sulfanyl-2-ethoxycarbonyl-4,5-dioxooxolan-2-yl]methylsulfanyl]phenyl]prop-2-enoic acid?
3-[4-[[3-[4-(2-carboxyethenyl)phenyl]sulfanyl-2-ethoxycarbonyl-4,5-dioxooxolan-2-yl]methylsulfanyl]phenyl]prop-2-enoic acid has a molecular weight of 542.59 g/mol, XLogP of 3.56, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[3-[4-(2-carboxyethenyl)phenyl]sulfanyl-2-ethoxycarbonyl-4,5-dioxooxolan-2-yl]methylsulfanyl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 90794083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).