About 2-[4-(4-methoxyphenoxy)phenoxy]-5-[4-[[4-(4-methylphenyl)sulfonylphenoxy]methyl]-3-(trioxidanylsulfanyl)phenyl]sulfonylbenzenesulfonic acid
2-[4-(4-methoxyphenoxy)phenoxy]-5-[4-[[4-(4-methylphenyl)sulfonylphenoxy]methyl]-3-(trioxidanylsulfanyl)phenyl]sulfonylbenzenesulfonic acid (PubChem CID 58854797) has the molecular formula C39H32O14S4
and a molecular weight of 852.94 g/mol. Its IUPAC name is 2-[4-(4-methoxyphenoxy)phenoxy]-5-[4-[[4-(4-methylphenyl)sulfonylphenoxy]methyl]-3-(trioxidanylsulfanyl)phenyl]sulfonylbenzenesulfonic acid.
Molecular Properties
| Compound Name | 2-[4-(4-methoxyphenoxy)phenoxy]-5-[4-[[4-(4-methylphenyl)sulfonylphenoxy]methyl]-3-(trioxidanylsulfanyl)phenyl]sulfonylbenzenesulfonic acid |
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| PubChem CID | 58854797 |
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| Molecular Formula | C39H32O14S4 |
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| Molecular Weight | 852.94 g/mol |
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| Exact Mass | 852.07 |
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| IUPAC Name | 2-[4-(4-methoxyphenoxy)phenoxy]-5-[4-[[4-(4-methylphenyl)sulfonylphenoxy]methyl]-3-(trioxidanylsulfanyl)phenyl]sulfonylbenzenesulfonic acid |
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| SMILES | COc1ccc(Oc2ccc(Oc3ccc(S(=O)(=O)c4ccc(COc5ccc(S(=O)(=O)c6ccc(C)cc6)cc5)c(SOOO)c4)cc3S(=O)(=O)O)cc2)cc1 |
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| InChI | InChI=1S/C39H32O14S4/c1-26-3-16-33(17-4-26)55(41,42)34-19-14-29(15-20-34)49-25-27-5-18-35(23-38(27)54-53-52-40)56(43,44)36-21-22-37(39(24-36)57(45,46)47)51-32-12-10-31(11-13-32)50-30-8-6-28(48-2)7-9-30/h3-24,40H,25H2,1-2H3,(H,45,46,47) |
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| InChIKey | ONHAEOPUUNFBED-UHFFFAOYSA-N |
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| XLogP | 8.51 |
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| TPSA | 198.26 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 14 |
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| Rotatable Bonds | 16 |
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| Heavy Atoms | 57 |
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| Complexity | — |
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Lipinski Rule of Five
3 violations
| Rule | Value |
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| MW ≤ 500 | 852.94 |
| LogP ≤ 5 | 8.51 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 14 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 2-[4-(4-methoxyphenoxy)phenoxy]-5-[4-[[4-(4-methylphenyl)sulfonylphenoxy]methyl]-3-(trioxidanylsulfanyl)phenyl]sulfonylbenzenesulfonic acid?
The IUPAC name of 2-[4-(4-methoxyphenoxy)phenoxy]-5-[4-[[4-(4-methylphenyl)sulfonylphenoxy]methyl]-3-(trioxidanylsulfanyl)phenyl]sulfonylbenzenesulfonic acid (CID 58854797) is 2-[4-(4-methoxyphenoxy)phenoxy]-5-[4-[[4-(4-methylphenyl)sulfonylphenoxy]methyl]-3-(trioxidanylsulfanyl)phenyl]sulfonylbenzenesulfonic acid.
What is the SMILES notation for 2-[4-(4-methoxyphenoxy)phenoxy]-5-[4-[[4-(4-methylphenyl)sulfonylphenoxy]methyl]-3-(trioxidanylsulfanyl)phenyl]sulfonylbenzenesulfonic acid?
The canonical SMILES for 2-[4-(4-methoxyphenoxy)phenoxy]-5-[4-[[4-(4-methylphenyl)sulfonylphenoxy]methyl]-3-(trioxidanylsulfanyl)phenyl]sulfonylbenzenesulfonic acid is COc1ccc(Oc2ccc(Oc3ccc(S(=O)(=O)c4ccc(COc5ccc(S(=O)(=O)c6ccc(C)cc6)cc5)c(SOOO)c4)cc3S(=O)(=O)O)cc2)cc1.
What is the InChIKey of 2-[4-(4-methoxyphenoxy)phenoxy]-5-[4-[[4-(4-methylphenyl)sulfonylphenoxy]methyl]-3-(trioxidanylsulfanyl)phenyl]sulfonylbenzenesulfonic acid?
The InChIKey is ONHAEOPUUNFBED-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H32O14S4/c1-26-3-16-33(17-4-26)55(41,42)34-19-14-29(15-20-34)49-25-27-5-18-35(23-38(27)54-53-52-40)56(43,44)36-21-22-37(39(24-36)57(45,46)47)51-32-12-10-31(11-13-32)50-30-8-6-28(48-2)7-9-30/h3-24,40H,25H2,1-2H3,(H,45,46,47).
What are the key properties of 2-[4-(4-methoxyphenoxy)phenoxy]-5-[4-[[4-(4-methylphenyl)sulfonylphenoxy]methyl]-3-(trioxidanylsulfanyl)phenyl]sulfonylbenzenesulfonic acid?
2-[4-(4-methoxyphenoxy)phenoxy]-5-[4-[[4-(4-methylphenyl)sulfonylphenoxy]methyl]-3-(trioxidanylsulfanyl)phenyl]sulfonylbenzenesulfonic acid has a molecular weight of 852.94 g/mol, XLogP of 8.51, 16 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-methoxyphenoxy)phenoxy]-5-[4-[[4-(4-methylphenyl)sulfonylphenoxy]methyl]-3-(trioxidanylsulfanyl)phenyl]sulfonylbenzenesulfonic acid is sourced from PubChem (CID 58854797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).