About (4-benzoylphenyl)-(8-chloro-9-oxo-5-propoxythioxanthen-2-yl)-(4-methylphenyl)sulfanium hexafluorophosphate
(4-benzoylphenyl)-(8-chloro-9-oxo-5-propoxythioxanthen-2-yl)-(4-methylphenyl)sulfanium hexafluorophosphate (PubChem CID 171830970) has the molecular formula C36H28ClF6O3PS2
and a molecular weight of 753.17 g/mol. Its IUPAC name is (4-benzoylphenyl)-(8-chloro-9-oxo-5-propoxythioxanthen-2-yl)-(4-methylphenyl)sulfanium hexafluorophosphate.
Molecular Properties
| Compound Name | (4-benzoylphenyl)-(8-chloro-9-oxo-5-propoxythioxanthen-2-yl)-(4-methylphenyl)sulfanium hexafluorophosphate |
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| PubChem CID | 171830970 |
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| Molecular Formula | C36H28ClF6O3PS2 |
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| Molecular Weight | 753.17 g/mol |
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| Exact Mass | 752.08 |
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| IUPAC Name | (4-benzoylphenyl)-(8-chloro-9-oxo-5-propoxythioxanthen-2-yl)-(4-methylphenyl)sulfanium hexafluorophosphate |
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| SMILES | CCCOc1ccc(Cl)c2c(=O)c3cc([S+](c4ccc(C)cc4)c4ccc(C(=O)c5ccccc5)cc4)ccc3sc12.F[P-](F)(F)(F)(F)F |
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| InChI | InChI=1S/C36H28ClO3S2.F6P/c1-3-21-40-31-19-18-30(37)33-35(39)29-22-28(17-20-32(29)41-36(31)33)42(26-13-9-23(2)10-14-26)27-15-11-25(12-16-27)34(38)24-7-5-4-6-8-24;1-7(2,3,4,5)6/h4-20,22H,3,21H2,1-2H3;/q+1;-1 |
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| InChIKey | KBTARASRPQUSPG-UHFFFAOYSA-N |
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| XLogP | 12.87 |
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| TPSA | 43.37 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 4 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 49 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 753.17 |
| LogP ≤ 5 | 12.87 |
| 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': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of (4-benzoylphenyl)-(8-chloro-9-oxo-5-propoxythioxanthen-2-yl)-(4-methylphenyl)sulfanium hexafluorophosphate?
The IUPAC name of (4-benzoylphenyl)-(8-chloro-9-oxo-5-propoxythioxanthen-2-yl)-(4-methylphenyl)sulfanium hexafluorophosphate (CID 171830970) is (4-benzoylphenyl)-(8-chloro-9-oxo-5-propoxythioxanthen-2-yl)-(4-methylphenyl)sulfanium hexafluorophosphate.
What is the SMILES notation for (4-benzoylphenyl)-(8-chloro-9-oxo-5-propoxythioxanthen-2-yl)-(4-methylphenyl)sulfanium hexafluorophosphate?
The canonical SMILES for (4-benzoylphenyl)-(8-chloro-9-oxo-5-propoxythioxanthen-2-yl)-(4-methylphenyl)sulfanium hexafluorophosphate is CCCOc1ccc(Cl)c2c(=O)c3cc([S+](c4ccc(C)cc4)c4ccc(C(=O)c5ccccc5)cc4)ccc3sc12.F[P-](F)(F)(F)(F)F.
What is the InChIKey of (4-benzoylphenyl)-(8-chloro-9-oxo-5-propoxythioxanthen-2-yl)-(4-methylphenyl)sulfanium hexafluorophosphate?
The InChIKey is KBTARASRPQUSPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H28ClO3S2.F6P/c1-3-21-40-31-19-18-30(37)33-35(39)29-22-28(17-20-32(29)41-36(31)33)42(26-13-9-23(2)10-14-26)27-15-11-25(12-16-27)34(38)24-7-5-4-6-8-24;1-7(2,3,4,5)6/h4-20,22H,3,21H2,1-2H3;/q+1;-1.
What are the key properties of (4-benzoylphenyl)-(8-chloro-9-oxo-5-propoxythioxanthen-2-yl)-(4-methylphenyl)sulfanium hexafluorophosphate?
(4-benzoylphenyl)-(8-chloro-9-oxo-5-propoxythioxanthen-2-yl)-(4-methylphenyl)sulfanium hexafluorophosphate has a molecular weight of 753.17 g/mol, XLogP of 12.87, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-benzoylphenyl)-(8-chloro-9-oxo-5-propoxythioxanthen-2-yl)-(4-methylphenyl)sulfanium hexafluorophosphate is sourced from PubChem (CID 171830970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).