About [4-(2-iodopropanoyloxy)phenyl]-diphenylsulfanium
[4-(2-iodopropanoyloxy)phenyl]-diphenylsulfanium (PubChem CID 156684160) has the molecular formula C21H18IO2S+
and a molecular weight of 461.34 g/mol. Its IUPAC name is [4-(2-iodopropanoyloxy)phenyl]-diphenylsulfanium.
Molecular Properties
| Compound Name | [4-(2-iodopropanoyloxy)phenyl]-diphenylsulfanium |
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| PubChem CID | 156684160 |
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| Molecular Formula | C21H18IO2S+ |
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| Molecular Weight | 461.34 g/mol |
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| Exact Mass | 461.01 |
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| IUPAC Name | [4-(2-iodopropanoyloxy)phenyl]-diphenylsulfanium |
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| SMILES | CC(I)C(=O)Oc1ccc([S+](c2ccccc2)c2ccccc2)cc1 |
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| InChI | InChI=1S/C21H18IO2S/c1-16(22)21(23)24-17-12-14-20(15-13-17)25(18-8-4-2-5-9-18)19-10-6-3-7-11-19/h2-16H,1H3/q+1 |
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| InChIKey | ZLTQIFLHBUJTFS-UHFFFAOYSA-N |
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| XLogP | 5.51 |
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| TPSA | 26.30 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 2 |
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| Rotatable Bonds | 5 |
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| Heavy Atoms | 25 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 461.34 |
| LogP ≤ 5 | 5.51 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 2 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of [4-(2-iodopropanoyloxy)phenyl]-diphenylsulfanium?
The IUPAC name of [4-(2-iodopropanoyloxy)phenyl]-diphenylsulfanium (CID 156684160) is [4-(2-iodopropanoyloxy)phenyl]-diphenylsulfanium.
What is the SMILES notation for [4-(2-iodopropanoyloxy)phenyl]-diphenylsulfanium?
The canonical SMILES for [4-(2-iodopropanoyloxy)phenyl]-diphenylsulfanium is CC(I)C(=O)Oc1ccc([S+](c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of [4-(2-iodopropanoyloxy)phenyl]-diphenylsulfanium?
The InChIKey is ZLTQIFLHBUJTFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18IO2S/c1-16(22)21(23)24-17-12-14-20(15-13-17)25(18-8-4-2-5-9-18)19-10-6-3-7-11-19/h2-16H,1H3/q+1.
What are the key properties of [4-(2-iodopropanoyloxy)phenyl]-diphenylsulfanium?
[4-(2-iodopropanoyloxy)phenyl]-diphenylsulfanium has a molecular weight of 461.34 g/mol, XLogP of 5.51, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-iodopropanoyloxy)phenyl]-diphenylsulfanium is sourced from PubChem (CID 156684160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).