About 5-[4-[4-(1,3-dioxo-2-phenylisoindol-5-yl)sulfonylphenoxy]phenyl]sulfonyl-2-phenylisoindole-1,3-dione
5-[4-[4-(1,3-dioxo-2-phenylisoindol-5-yl)sulfonylphenoxy]phenyl]sulfonyl-2-phenylisoindole-1,3-dione (PubChem CID 14818161) has the molecular formula C40H24N2O9S2
and a molecular weight of 740.77 g/mol. Its IUPAC name is 5-[4-[4-(1,3-dioxo-2-phenylisoindol-5-yl)sulfonylphenoxy]phenyl]sulfonyl-2-phenylisoindole-1,3-dione.
Molecular Properties
| Compound Name | 5-[4-[4-(1,3-dioxo-2-phenylisoindol-5-yl)sulfonylphenoxy]phenyl]sulfonyl-2-phenylisoindole-1,3-dione |
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| PubChem CID | 14818161 |
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| Molecular Formula | C40H24N2O9S2 |
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| Molecular Weight | 740.77 g/mol |
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| Exact Mass | 740.09 |
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| IUPAC Name | 5-[4-[4-(1,3-dioxo-2-phenylisoindol-5-yl)sulfonylphenoxy]phenyl]sulfonyl-2-phenylisoindole-1,3-dione |
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| SMILES | O=C1c2ccc(S(=O)(=O)c3ccc(Oc4ccc(S(=O)(=O)c5ccc6c(c5)C(=O)N(c5ccccc5)C6=O)cc4)cc3)cc2C(=O)N1c1ccccc1 |
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| InChI | InChI=1S/C40H24N2O9S2/c43-37-33-21-19-31(23-35(33)39(45)41(37)25-7-3-1-4-8-25)52(47,48)29-15-11-27(12-16-29)51-28-13-17-30(18-14-28)53(49,50)32-20-22-34-36(24-32)40(46)42(38(34)44)26-9-5-2-6-10-26/h1-24H |
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| InChIKey | BWPKSHAQWGRECP-UHFFFAOYSA-N |
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| XLogP | 6.75 |
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| TPSA | 152.27 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 9 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 53 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 740.77 |
| LogP ≤ 5 | 6.75 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 9 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'phthalimide', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 5-[4-[4-(1,3-dioxo-2-phenylisoindol-5-yl)sulfonylphenoxy]phenyl]sulfonyl-2-phenylisoindole-1,3-dione?
The IUPAC name of 5-[4-[4-(1,3-dioxo-2-phenylisoindol-5-yl)sulfonylphenoxy]phenyl]sulfonyl-2-phenylisoindole-1,3-dione (CID 14818161) is 5-[4-[4-(1,3-dioxo-2-phenylisoindol-5-yl)sulfonylphenoxy]phenyl]sulfonyl-2-phenylisoindole-1,3-dione.
What is the SMILES notation for 5-[4-[4-(1,3-dioxo-2-phenylisoindol-5-yl)sulfonylphenoxy]phenyl]sulfonyl-2-phenylisoindole-1,3-dione?
The canonical SMILES for 5-[4-[4-(1,3-dioxo-2-phenylisoindol-5-yl)sulfonylphenoxy]phenyl]sulfonyl-2-phenylisoindole-1,3-dione is O=C1c2ccc(S(=O)(=O)c3ccc(Oc4ccc(S(=O)(=O)c5ccc6c(c5)C(=O)N(c5ccccc5)C6=O)cc4)cc3)cc2C(=O)N1c1ccccc1.
What is the InChIKey of 5-[4-[4-(1,3-dioxo-2-phenylisoindol-5-yl)sulfonylphenoxy]phenyl]sulfonyl-2-phenylisoindole-1,3-dione?
The InChIKey is BWPKSHAQWGRECP-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H24N2O9S2/c43-37-33-21-19-31(23-35(33)39(45)41(37)25-7-3-1-4-8-25)52(47,48)29-15-11-27(12-16-29)51-28-13-17-30(18-14-28)53(49,50)32-20-22-34-36(24-32)40(46)42(38(34)44)26-9-5-2-6-10-26/h1-24H.
What are the key properties of 5-[4-[4-(1,3-dioxo-2-phenylisoindol-5-yl)sulfonylphenoxy]phenyl]sulfonyl-2-phenylisoindole-1,3-dione?
5-[4-[4-(1,3-dioxo-2-phenylisoindol-5-yl)sulfonylphenoxy]phenyl]sulfonyl-2-phenylisoindole-1,3-dione has a molecular weight of 740.77 g/mol, XLogP of 6.75, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[4-(1,3-dioxo-2-phenylisoindol-5-yl)sulfonylphenoxy]phenyl]sulfonyl-2-phenylisoindole-1,3-dione is sourced from PubChem (CID 14818161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).