About 4-[4-[1-[4-[4-[1-[4-(4-hydroxyphenyl)sulfonylphenoxy]ethoxy]phenyl]phenoxy]ethoxy]phenyl]sulfonylphenol
4-[4-[1-[4-[4-[1-[4-(4-hydroxyphenyl)sulfonylphenoxy]ethoxy]phenyl]phenoxy]ethoxy]phenyl]sulfonylphenol (PubChem CID 67017164) has the molecular formula C40H34O10S2
and a molecular weight of 738.84 g/mol. Its IUPAC name is 4-[4-[1-[4-[4-[1-[4-(4-hydroxyphenyl)sulfonylphenoxy]ethoxy]phenyl]phenoxy]ethoxy]phenyl]sulfonylphenol.
Molecular Properties
| Compound Name | 4-[4-[1-[4-[4-[1-[4-(4-hydroxyphenyl)sulfonylphenoxy]ethoxy]phenyl]phenoxy]ethoxy]phenyl]sulfonylphenol |
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| PubChem CID | 67017164 |
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| Molecular Formula | C40H34O10S2 |
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| Molecular Weight | 738.84 g/mol |
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| Exact Mass | 738.16 |
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| IUPAC Name | 4-[4-[1-[4-[4-[1-[4-(4-hydroxyphenyl)sulfonylphenoxy]ethoxy]phenyl]phenoxy]ethoxy]phenyl]sulfonylphenol |
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| SMILES | CC(Oc1ccc(-c2ccc(OC(C)Oc3ccc(S(=O)(=O)c4ccc(O)cc4)cc3)cc2)cc1)Oc1ccc(S(=O)(=O)c2ccc(O)cc2)cc1 |
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| InChI | InChI=1S/C40H34O10S2/c1-27(49-35-15-23-39(24-16-35)51(43,44)37-19-7-31(41)8-20-37)47-33-11-3-29(4-12-33)30-5-13-34(14-6-30)48-28(2)50-36-17-25-40(26-18-36)52(45,46)38-21-9-32(42)10-22-38/h3-28,41-42H,1-2H3 |
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| InChIKey | LJIIWYZHEJZRFE-UHFFFAOYSA-N |
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| XLogP | 8.04 |
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| TPSA | 145.66 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 10 |
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| Rotatable Bonds | 13 |
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| Heavy Atoms | 52 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 738.84 |
| LogP ≤ 5 | 8.04 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 10 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 4-[4-[1-[4-[4-[1-[4-(4-hydroxyphenyl)sulfonylphenoxy]ethoxy]phenyl]phenoxy]ethoxy]phenyl]sulfonylphenol?
The IUPAC name of 4-[4-[1-[4-[4-[1-[4-(4-hydroxyphenyl)sulfonylphenoxy]ethoxy]phenyl]phenoxy]ethoxy]phenyl]sulfonylphenol (CID 67017164) is 4-[4-[1-[4-[4-[1-[4-(4-hydroxyphenyl)sulfonylphenoxy]ethoxy]phenyl]phenoxy]ethoxy]phenyl]sulfonylphenol.
What is the SMILES notation for 4-[4-[1-[4-[4-[1-[4-(4-hydroxyphenyl)sulfonylphenoxy]ethoxy]phenyl]phenoxy]ethoxy]phenyl]sulfonylphenol?
The canonical SMILES for 4-[4-[1-[4-[4-[1-[4-(4-hydroxyphenyl)sulfonylphenoxy]ethoxy]phenyl]phenoxy]ethoxy]phenyl]sulfonylphenol is CC(Oc1ccc(-c2ccc(OC(C)Oc3ccc(S(=O)(=O)c4ccc(O)cc4)cc3)cc2)cc1)Oc1ccc(S(=O)(=O)c2ccc(O)cc2)cc1.
What is the InChIKey of 4-[4-[1-[4-[4-[1-[4-(4-hydroxyphenyl)sulfonylphenoxy]ethoxy]phenyl]phenoxy]ethoxy]phenyl]sulfonylphenol?
The InChIKey is LJIIWYZHEJZRFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H34O10S2/c1-27(49-35-15-23-39(24-16-35)51(43,44)37-19-7-31(41)8-20-37)47-33-11-3-29(4-12-33)30-5-13-34(14-6-30)48-28(2)50-36-17-25-40(26-18-36)52(45,46)38-21-9-32(42)10-22-38/h3-28,41-42H,1-2H3.
What are the key properties of 4-[4-[1-[4-[4-[1-[4-(4-hydroxyphenyl)sulfonylphenoxy]ethoxy]phenyl]phenoxy]ethoxy]phenyl]sulfonylphenol?
4-[4-[1-[4-[4-[1-[4-(4-hydroxyphenyl)sulfonylphenoxy]ethoxy]phenyl]phenoxy]ethoxy]phenyl]sulfonylphenol has a molecular weight of 738.84 g/mol, XLogP of 8.04, 13 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[1-[4-[4-[1-[4-(4-hydroxyphenyl)sulfonylphenoxy]ethoxy]phenyl]phenoxy]ethoxy]phenyl]sulfonylphenol is sourced from PubChem (CID 67017164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).