About [4-[4-(4-diphenylsulfonio-2,6-dimethylphenoxy)carbonylbenzoyl]oxy-3,5-dimethylphenyl]-diphenylsulfanium
[4-[4-(4-diphenylsulfonio-2,6-dimethylphenoxy)carbonylbenzoyl]oxy-3,5-dimethylphenyl]-diphenylsulfanium (PubChem CID 59547529) has the molecular formula C48H40O4S2+2
and a molecular weight of 744.98 g/mol. Its IUPAC name is [4-[4-(4-diphenylsulfonio-2,6-dimethylphenoxy)carbonylbenzoyl]oxy-3,5-dimethylphenyl]-diphenylsulfanium.
Molecular Properties
| Compound Name | [4-[4-(4-diphenylsulfonio-2,6-dimethylphenoxy)carbonylbenzoyl]oxy-3,5-dimethylphenyl]-diphenylsulfanium |
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| PubChem CID | 59547529 |
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| Molecular Formula | C48H40O4S2+2 |
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| Molecular Weight | 744.98 g/mol |
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| Exact Mass | 744.24 |
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| IUPAC Name | [4-[4-(4-diphenylsulfonio-2,6-dimethylphenoxy)carbonylbenzoyl]oxy-3,5-dimethylphenyl]-diphenylsulfanium |
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| SMILES | Cc1cc([S+](c2ccccc2)c2ccccc2)cc(C)c1OC(=O)c1ccc(C(=O)Oc2c(C)cc([S+](c3ccccc3)c3ccccc3)cc2C)cc1 |
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| InChI | InChI=1S/C48H40O4S2/c1-33-29-43(53(39-17-9-5-10-18-39)40-19-11-6-12-20-40)30-34(2)45(33)51-47(49)37-25-27-38(28-26-37)48(50)52-46-35(3)31-44(32-36(46)4)54(41-21-13-7-14-22-41)42-23-15-8-16-24-42/h5-32H,1-4H3/q+2 |
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| InChIKey | DEBIDQSVOFFVEM-UHFFFAOYSA-N |
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| XLogP | 11.55 |
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| TPSA | 52.60 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 4 |
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| Rotatable Bonds | 10 |
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| Heavy Atoms | 54 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 744.98 |
| LogP ≤ 5 | 11.55 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 4 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of [4-[4-(4-diphenylsulfonio-2,6-dimethylphenoxy)carbonylbenzoyl]oxy-3,5-dimethylphenyl]-diphenylsulfanium?
The IUPAC name of [4-[4-(4-diphenylsulfonio-2,6-dimethylphenoxy)carbonylbenzoyl]oxy-3,5-dimethylphenyl]-diphenylsulfanium (CID 59547529) is [4-[4-(4-diphenylsulfonio-2,6-dimethylphenoxy)carbonylbenzoyl]oxy-3,5-dimethylphenyl]-diphenylsulfanium.
What is the SMILES notation for [4-[4-(4-diphenylsulfonio-2,6-dimethylphenoxy)carbonylbenzoyl]oxy-3,5-dimethylphenyl]-diphenylsulfanium?
The canonical SMILES for [4-[4-(4-diphenylsulfonio-2,6-dimethylphenoxy)carbonylbenzoyl]oxy-3,5-dimethylphenyl]-diphenylsulfanium is Cc1cc([S+](c2ccccc2)c2ccccc2)cc(C)c1OC(=O)c1ccc(C(=O)Oc2c(C)cc([S+](c3ccccc3)c3ccccc3)cc2C)cc1.
What is the InChIKey of [4-[4-(4-diphenylsulfonio-2,6-dimethylphenoxy)carbonylbenzoyl]oxy-3,5-dimethylphenyl]-diphenylsulfanium?
The InChIKey is DEBIDQSVOFFVEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H40O4S2/c1-33-29-43(53(39-17-9-5-10-18-39)40-19-11-6-12-20-40)30-34(2)45(33)51-47(49)37-25-27-38(28-26-37)48(50)52-46-35(3)31-44(32-36(46)4)54(41-21-13-7-14-22-41)42-23-15-8-16-24-42/h5-32H,1-4H3/q+2.
What are the key properties of [4-[4-(4-diphenylsulfonio-2,6-dimethylphenoxy)carbonylbenzoyl]oxy-3,5-dimethylphenyl]-diphenylsulfanium?
[4-[4-(4-diphenylsulfonio-2,6-dimethylphenoxy)carbonylbenzoyl]oxy-3,5-dimethylphenyl]-diphenylsulfanium has a molecular weight of 744.98 g/mol, XLogP of 11.55, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-(4-diphenylsulfonio-2,6-dimethylphenoxy)carbonylbenzoyl]oxy-3,5-dimethylphenyl]-diphenylsulfanium is sourced from PubChem (CID 59547529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).