4-[4-[4-[2-[4-[4-[4-[4-(4-methyl-3-prop-2-enylphenyl)sulfonyl-2-[(E)-prop-1-enyl]phenoxy]phenyl]sulfonylphenoxy]phenyl]propan-2-yl]phenoxy]phenyl]sulfonylphenol
C58H50O10S3 — CID 176631821
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC4-[4-[4-[2-[4-[4-[4-[4-(4-methyl-3-prop-2-enylphenyl)sulfonyl-2-[(E)-prop-1-enyl]phenoxy]phenyl]sulfonylphenoxy]phenyl]propan-2-yl]phenoxy]phenyl]sulfonylphenol
SMILESC=CCc1cc(S(=O)(=O)c2ccc(Oc3ccc(S(=O)(=O)c4ccc(Oc5ccc(C(C)(C)c6ccc(Oc7ccc(S(=O)(=O)c8ccc(O)cc8)cc7)cc6)cc5)cc4)cc3)c(/C=C/C)c2)ccc1C
InChIInChI=1S/C58H50O10S3/c1-6-8-41-38-55(27-10-40(41)3)71(64,65)56-36-37-57(42(39-56)9-7-2)68-50-25-34-54(35-26-50)70(62,63)53-32-23-49(24-33-53)67-47-19-13-44(14-20-47)58(4,5)43-11-17-46(18-12-43)66-48-21-30-52(31-22-48)69(60,61)51-28-15-45(59)16-29-51/h6-7,9-39,59H,1,8H2,2-5H3/b9-7+
InChIKeyWUGHBXXSLUQQEA-VQHVLOKHSA-N
MW1003.23 g/mol
LogP13.66
Rot. Bonds17
About 4-[4-[4-[2-[4-[4-[4-[4-(4-methyl-3-prop-2-enylphenyl)sulfonyl-2-[(E)-prop-1-enyl]phenoxy]phenyl]sulfonylphenoxy]phenyl]propan-2-yl]phenoxy]phenyl]sulfonylphenol
4-[4-[4-[2-[4-[4-[4-[4-(4-methyl-3-prop-2-enylphenyl)sulfonyl-2-[(E)-prop-1-enyl]phenoxy]phenyl]sulfonylphenoxy]phenyl]propan-2-yl]phenoxy]phenyl]sulfonylphenol (PubChem CID 176631821) has the molecular formula C58H50O10S3 and a molecular weight of 1003.23 g/mol. Its IUPAC name is 4-[4-[4-[2-[4-[4-[4-[4-(4-methyl-3-prop-2-enylphenyl)sulfonyl-2-[(E)-prop-1-enyl]phenoxy]phenyl]sulfonylphenoxy]phenyl]propan-2-yl]phenoxy]phenyl]sulfonylphenol.
Molecular Properties
| Compound Name | 4-[4-[4-[2-[4-[4-[4-[4-(4-methyl-3-prop-2-enylphenyl)sulfonyl-2-[(E)-prop-1-enyl]phenoxy]phenyl]sulfonylphenoxy]phenyl]propan-2-yl]phenoxy]phenyl]sulfonylphenol |
|---|---|
| PubChem CID | 176631821 |
| Molecular Formula | C58H50O10S3 |
| Molecular Weight | 1003.23 g/mol |
| Exact Mass | 1002.26 |
| IUPAC Name | 4-[4-[4-[2-[4-[4-[4-[4-(4-methyl-3-prop-2-enylphenyl)sulfonyl-2-[(E)-prop-1-enyl]phenoxy]phenyl]sulfonylphenoxy]phenyl]propan-2-yl]phenoxy]phenyl]sulfonylphenol |
| SMILES | C=CCc1cc(S(=O)(=O)c2ccc(Oc3ccc(S(=O)(=O)c4ccc(Oc5ccc(C(C)(C)c6ccc(Oc7ccc(S(=O)(=O)c8ccc(O)cc8)cc7)cc6)cc5)cc4)cc3)c(/C=C/C)c2)ccc1C |
| InChI | InChI=1S/C58H50O10S3/c1-6-8-41-38-55(27-10-40(41)3)71(64,65)56-36-37-57(42(39-56)9-7-2)68-50-25-34-54(35-26-50)70(62,63)53-32-23-49(24-33-53)67-47-19-13-44(14-20-47)58(4,5)43-11-17-46(18-12-43)66-48-21-30-52(31-22-48)69(60,61)51-28-15-45(59)16-29-51/h6-7,9-39,59H,1,8H2,2-5H3/b9-7+ |
| InChIKey | WUGHBXXSLUQQEA-VQHVLOKHSA-N |
| XLogP | 13.66 |
| TPSA | 150.34 Ų |
| H-Bond Donors | 1 |
| H-Bond Acceptors | 10 |
| Rotatable Bonds | 17 |
| Heavy Atoms | 71 |
| Complexity | — |
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1003.23 |
| LogP ≤ 5 | 13.66 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 10 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'isolated_alkene', 'substructure': 'N/A'} |
|---|
Frequently Asked Questions
What is the IUPAC name of 4-[4-[4-[2-[4-[4-[4-[4-(4-methyl-3-prop-2-enylphenyl)sulfonyl-2-[(E)-prop-1-enyl]phenoxy]phenyl]sulfonylphenoxy]phenyl]propan-2-yl]phenoxy]phenyl]sulfonylphenol?
The IUPAC name of 4-[4-[4-[2-[4-[4-[4-[4-(4-methyl-3-prop-2-enylphenyl)sulfonyl-2-[(E)-prop-1-enyl]phenoxy]phenyl]sulfonylphenoxy]phenyl]propan-2-yl]phenoxy]phenyl]sulfonylphenol (CID 176631821) is 4-[4-[4-[2-[4-[4-[4-[4-(4-methyl-3-prop-2-enylphenyl)sulfonyl-2-[(E)-prop-1-enyl]phenoxy]phenyl]sulfonylphenoxy]phenyl]propan-2-yl]phenoxy]phenyl]sulfonylphenol.
What is the SMILES notation for 4-[4-[4-[2-[4-[4-[4-[4-(4-methyl-3-prop-2-enylphenyl)sulfonyl-2-[(E)-prop-1-enyl]phenoxy]phenyl]sulfonylphenoxy]phenyl]propan-2-yl]phenoxy]phenyl]sulfonylphenol?
The canonical SMILES for 4-[4-[4-[2-[4-[4-[4-[4-(4-methyl-3-prop-2-enylphenyl)sulfonyl-2-[(E)-prop-1-enyl]phenoxy]phenyl]sulfonylphenoxy]phenyl]propan-2-yl]phenoxy]phenyl]sulfonylphenol is C=CCc1cc(S(=O)(=O)c2ccc(Oc3ccc(S(=O)(=O)c4ccc(Oc5ccc(C(C)(C)c6ccc(Oc7ccc(S(=O)(=O)c8ccc(O)cc8)cc7)cc6)cc5)cc4)cc3)c(/C=C/C)c2)ccc1C.
What is the InChIKey of 4-[4-[4-[2-[4-[4-[4-[4-(4-methyl-3-prop-2-enylphenyl)sulfonyl-2-[(E)-prop-1-enyl]phenoxy]phenyl]sulfonylphenoxy]phenyl]propan-2-yl]phenoxy]phenyl]sulfonylphenol?
The InChIKey is WUGHBXXSLUQQEA-VQHVLOKHSA-N. The full InChI is InChI=1S/C58H50O10S3/c1-6-8-41-38-55(27-10-40(41)3)71(64,65)56-36-37-57(42(39-56)9-7-2)68-50-25-34-54(35-26-50)70(62,63)53-32-23-49(24-33-53)67-47-19-13-44(14-20-47)58(4,5)43-11-17-46(18-12-43)66-48-21-30-52(31-22-48)69(60,61)51-28-15-45(59)16-29-51/h6-7,9-39,59H,1,8H2,2-5H3/b9-7+.
What are the key properties of 4-[4-[4-[2-[4-[4-[4-[4-(4-methyl-3-prop-2-enylphenyl)sulfonyl-2-[(E)-prop-1-enyl]phenoxy]phenyl]sulfonylphenoxy]phenyl]propan-2-yl]phenoxy]phenyl]sulfonylphenol?
4-[4-[4-[2-[4-[4-[4-[4-(4-methyl-3-prop-2-enylphenyl)sulfonyl-2-[(E)-prop-1-enyl]phenoxy]phenyl]sulfonylphenoxy]phenyl]propan-2-yl]phenoxy]phenyl]sulfonylphenol has a molecular weight of 1003.23 g/mol, XLogP of 13.66, 17 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[4-[2-[4-[4-[4-[4-(4-methyl-3-prop-2-enylphenyl)sulfonyl-2-[(E)-prop-1-enyl]phenoxy]phenyl]sulfonylphenoxy]phenyl]propan-2-yl]phenoxy]phenyl]sulfonylphenol is sourced from PubChem (CID 176631821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 176631821 — identifiers, structure, computed properties (public domain)
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