About [4-[1-(4-hydroxyphenyl)-3-tricyclo[3.3.1.03,7]nonanyl]phenyl] 4-[4-[4-(4-formylphenoxy)phenyl]sulfonylphenoxy]benzoate
[4-[1-(4-hydroxyphenyl)-3-tricyclo[3.3.1.03,7]nonanyl]phenyl] 4-[4-[4-(4-formylphenoxy)phenyl]sulfonylphenoxy]benzoate (PubChem CID 118612191) has the molecular formula C47H38O8S
and a molecular weight of 762.88 g/mol. Its IUPAC name is [4-[1-(4-hydroxyphenyl)-3-tricyclo[3.3.1.03,7]nonanyl]phenyl] 4-[4-[4-(4-formylphenoxy)phenyl]sulfonylphenoxy]benzoate.
Molecular Properties
| Compound Name | [4-[1-(4-hydroxyphenyl)-3-tricyclo[3.3.1.03,7]nonanyl]phenyl] 4-[4-[4-(4-formylphenoxy)phenyl]sulfonylphenoxy]benzoate |
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| PubChem CID | 118612191 |
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| Molecular Formula | C47H38O8S |
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| Molecular Weight | 762.88 g/mol |
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| Exact Mass | 762.23 |
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| IUPAC Name | [4-[1-(4-hydroxyphenyl)-3-tricyclo[3.3.1.03,7]nonanyl]phenyl] 4-[4-[4-(4-formylphenoxy)phenyl]sulfonylphenoxy]benzoate |
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| SMILES | O=Cc1ccc(Oc2ccc(S(=O)(=O)c3ccc(Oc4ccc(C(=O)Oc5ccc(C67CC8CC6CC(c6ccc(O)cc6)(C8)C7)cc5)cc4)cc3)cc2)cc1 |
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| InChI | InChI=1S/C47H38O8S/c48-29-31-1-11-38(12-2-31)53-40-17-21-43(22-18-40)56(51,52)44-23-19-41(20-24-44)54-39-13-3-33(4-14-39)45(50)55-42-15-7-35(8-16-42)47-27-32-25-36(47)28-46(26-32,30-47)34-5-9-37(49)10-6-34/h1-24,29,32,36,49H,25-28,30H2 |
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| InChIKey | FXLXVUXUHCAZKS-UHFFFAOYSA-N |
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| XLogP | 10.24 |
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| TPSA | 116.20 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 11 |
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| Heavy Atoms | 56 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
|---|
| MW ≤ 500 | 762.88 |
| LogP ≤ 5 | 10.24 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of [4-[1-(4-hydroxyphenyl)-3-tricyclo[3.3.1.03,7]nonanyl]phenyl] 4-[4-[4-(4-formylphenoxy)phenyl]sulfonylphenoxy]benzoate?
The IUPAC name of [4-[1-(4-hydroxyphenyl)-3-tricyclo[3.3.1.03,7]nonanyl]phenyl] 4-[4-[4-(4-formylphenoxy)phenyl]sulfonylphenoxy]benzoate (CID 118612191) is [4-[1-(4-hydroxyphenyl)-3-tricyclo[3.3.1.03,7]nonanyl]phenyl] 4-[4-[4-(4-formylphenoxy)phenyl]sulfonylphenoxy]benzoate.
What is the SMILES notation for [4-[1-(4-hydroxyphenyl)-3-tricyclo[3.3.1.03,7]nonanyl]phenyl] 4-[4-[4-(4-formylphenoxy)phenyl]sulfonylphenoxy]benzoate?
The canonical SMILES for [4-[1-(4-hydroxyphenyl)-3-tricyclo[3.3.1.03,7]nonanyl]phenyl] 4-[4-[4-(4-formylphenoxy)phenyl]sulfonylphenoxy]benzoate is O=Cc1ccc(Oc2ccc(S(=O)(=O)c3ccc(Oc4ccc(C(=O)Oc5ccc(C67CC8CC6CC(c6ccc(O)cc6)(C8)C7)cc5)cc4)cc3)cc2)cc1.
What is the InChIKey of [4-[1-(4-hydroxyphenyl)-3-tricyclo[3.3.1.03,7]nonanyl]phenyl] 4-[4-[4-(4-formylphenoxy)phenyl]sulfonylphenoxy]benzoate?
The InChIKey is FXLXVUXUHCAZKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H38O8S/c48-29-31-1-11-38(12-2-31)53-40-17-21-43(22-18-40)56(51,52)44-23-19-41(20-24-44)54-39-13-3-33(4-14-39)45(50)55-42-15-7-35(8-16-42)47-27-32-25-36(47)28-46(26-32,30-47)34-5-9-37(49)10-6-34/h1-24,29,32,36,49H,25-28,30H2.
What are the key properties of [4-[1-(4-hydroxyphenyl)-3-tricyclo[3.3.1.03,7]nonanyl]phenyl] 4-[4-[4-(4-formylphenoxy)phenyl]sulfonylphenoxy]benzoate?
[4-[1-(4-hydroxyphenyl)-3-tricyclo[3.3.1.03,7]nonanyl]phenyl] 4-[4-[4-(4-formylphenoxy)phenyl]sulfonylphenoxy]benzoate has a molecular weight of 762.88 g/mol, XLogP of 10.24, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[1-(4-hydroxyphenyl)-3-tricyclo[3.3.1.03,7]nonanyl]phenyl] 4-[4-[4-(4-formylphenoxy)phenyl]sulfonylphenoxy]benzoate is sourced from PubChem (CID 118612191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).