About [4-(4-methylphenyl)phenyl]-diphenylsulfanium
[4-(4-methylphenyl)phenyl]-diphenylsulfanium (PubChem CID 172737703) has the molecular formula C25H21S+
and a molecular weight of 353.51 g/mol. Its IUPAC name is [4-(4-methylphenyl)phenyl]-diphenylsulfanium.
Molecular Properties
| Compound Name | [4-(4-methylphenyl)phenyl]-diphenylsulfanium |
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| PubChem CID | 172737703 |
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| Molecular Formula | C25H21S+ |
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| Molecular Weight | 353.51 g/mol |
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| Exact Mass | 353.14 |
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| IUPAC Name | [4-(4-methylphenyl)phenyl]-diphenylsulfanium |
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| SMILES | Cc1ccc(-c2ccc([S+](c3ccccc3)c3ccccc3)cc2)cc1 |
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| InChI | InChI=1S/C25H21S/c1-20-12-14-21(15-13-20)22-16-18-25(19-17-22)26(23-8-4-2-5-9-23)24-10-6-3-7-11-24/h2-19H,1H3/q+1 |
|---|
| InChIKey | IQZZCIKZCKLYAW-UHFFFAOYSA-N |
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| XLogP | 6.76 |
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| TPSA | 0.00 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | |
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| Rotatable Bonds | 4 |
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| Heavy Atoms | 26 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
|---|
| MW ≤ 500 | 353.51 |
| LogP ≤ 5 | 6.76 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 0 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of [4-(4-methylphenyl)phenyl]-diphenylsulfanium?
The IUPAC name of [4-(4-methylphenyl)phenyl]-diphenylsulfanium (CID 172737703) is [4-(4-methylphenyl)phenyl]-diphenylsulfanium.
What is the SMILES notation for [4-(4-methylphenyl)phenyl]-diphenylsulfanium?
The canonical SMILES for [4-(4-methylphenyl)phenyl]-diphenylsulfanium is Cc1ccc(-c2ccc([S+](c3ccccc3)c3ccccc3)cc2)cc1.
What is the InChIKey of [4-(4-methylphenyl)phenyl]-diphenylsulfanium?
The InChIKey is IQZZCIKZCKLYAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21S/c1-20-12-14-21(15-13-20)22-16-18-25(19-17-22)26(23-8-4-2-5-9-23)24-10-6-3-7-11-24/h2-19H,1H3/q+1.
What are the key properties of [4-(4-methylphenyl)phenyl]-diphenylsulfanium?
[4-(4-methylphenyl)phenyl]-diphenylsulfanium has a molecular weight of 353.51 g/mol, XLogP of 6.76, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-methylphenyl)phenyl]-diphenylsulfanium is sourced from PubChem (CID 172737703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).