About 3-chloro-6-(chloromethyl)-8-methylsulfonylquinoline;(3-chloro-8-methylsulfonylquinolin-6-yl)methanol;thionyl dichloride
3-chloro-6-(chloromethyl)-8-methylsulfonylquinoline;(3-chloro-8-methylsulfonylquinolin-6-yl)methanol;thionyl dichloride (PubChem CID 158056221) has the molecular formula C22H19Cl5N2O6S3
and a molecular weight of 680.87 g/mol. Its IUPAC name is 3-chloro-6-(chloromethyl)-8-methylsulfonylquinoline;(3-chloro-8-methylsulfonylquinolin-6-yl)methanol;thionyl dichloride.
Molecular Properties
| Compound Name | 3-chloro-6-(chloromethyl)-8-methylsulfonylquinoline;(3-chloro-8-methylsulfonylquinolin-6-yl)methanol;thionyl dichloride |
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| PubChem CID | 158056221 |
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| Molecular Formula | C22H19Cl5N2O6S3 |
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| Molecular Weight | 680.87 g/mol |
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| Exact Mass | 677.88 |
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| IUPAC Name | 3-chloro-6-(chloromethyl)-8-methylsulfonylquinoline;(3-chloro-8-methylsulfonylquinolin-6-yl)methanol;thionyl dichloride |
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| SMILES | CS(=O)(=O)c1cc(CCl)cc2cc(Cl)cnc12.CS(=O)(=O)c1cc(CO)cc2cc(Cl)cnc12.O=S(Cl)Cl |
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| InChI | InChI=1S/C11H9Cl2NO2S.C11H10ClNO3S.Cl2OS/c1-17(15,16)10-3-7(5-12)2-8-4-9(13)6-14-11(8)10;1-17(15,16)10-3-7(6-14)2-8-4-9(12)5-13-11(8)10;1-4(2)3/h2-4,6H,5H2,1H3;2-5,14H,6H2,1H3; |
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| InChIKey | FKBWJFDKGXFBCR-UHFFFAOYSA-N |
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| XLogP | 5.86 |
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| TPSA | 131.36 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 4 |
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| Heavy Atoms | 38 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 680.87 |
| LogP ≤ 5 | 5.86 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'alkyl_halide', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 3-chloro-6-(chloromethyl)-8-methylsulfonylquinoline;(3-chloro-8-methylsulfonylquinolin-6-yl)methanol;thionyl dichloride?
The IUPAC name of 3-chloro-6-(chloromethyl)-8-methylsulfonylquinoline;(3-chloro-8-methylsulfonylquinolin-6-yl)methanol;thionyl dichloride (CID 158056221) is 3-chloro-6-(chloromethyl)-8-methylsulfonylquinoline;(3-chloro-8-methylsulfonylquinolin-6-yl)methanol;thionyl dichloride.
What is the SMILES notation for 3-chloro-6-(chloromethyl)-8-methylsulfonylquinoline;(3-chloro-8-methylsulfonylquinolin-6-yl)methanol;thionyl dichloride?
The canonical SMILES for 3-chloro-6-(chloromethyl)-8-methylsulfonylquinoline;(3-chloro-8-methylsulfonylquinolin-6-yl)methanol;thionyl dichloride is CS(=O)(=O)c1cc(CCl)cc2cc(Cl)cnc12.CS(=O)(=O)c1cc(CO)cc2cc(Cl)cnc12.O=S(Cl)Cl.
What is the InChIKey of 3-chloro-6-(chloromethyl)-8-methylsulfonylquinoline;(3-chloro-8-methylsulfonylquinolin-6-yl)methanol;thionyl dichloride?
The InChIKey is FKBWJFDKGXFBCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9Cl2NO2S.C11H10ClNO3S.Cl2OS/c1-17(15,16)10-3-7(5-12)2-8-4-9(13)6-14-11(8)10;1-17(15,16)10-3-7(6-14)2-8-4-9(12)5-13-11(8)10;1-4(2)3/h2-4,6H,5H2,1H3;2-5,14H,6H2,1H3;.
What are the key properties of 3-chloro-6-(chloromethyl)-8-methylsulfonylquinoline;(3-chloro-8-methylsulfonylquinolin-6-yl)methanol;thionyl dichloride?
3-chloro-6-(chloromethyl)-8-methylsulfonylquinoline;(3-chloro-8-methylsulfonylquinolin-6-yl)methanol;thionyl dichloride has a molecular weight of 680.87 g/mol, XLogP of 5.86, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-6-(chloromethyl)-8-methylsulfonylquinoline;(3-chloro-8-methylsulfonylquinolin-6-yl)methanol;thionyl dichloride is sourced from PubChem (CID 158056221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).