About carbon dioxide;1-[[2-(4-chlorophenyl)-5,5-difluorocyclohexen-1-yl]methoxy]-4-ethyl-2-(4-methylsulfonylbutyl)benzene
carbon dioxide;1-[[2-(4-chlorophenyl)-5,5-difluorocyclohexen-1-yl]methoxy]-4-ethyl-2-(4-methylsulfonylbutyl)benzene (PubChem CID 163980573) has the molecular formula C27H31ClF2O5S
and a molecular weight of 541.06 g/mol. Its IUPAC name is carbon dioxide;1-[[2-(4-chlorophenyl)-5,5-difluorocyclohexen-1-yl]methoxy]-4-ethyl-2-(4-methylsulfonylbutyl)benzene.
Molecular Properties
| Compound Name | carbon dioxide;1-[[2-(4-chlorophenyl)-5,5-difluorocyclohexen-1-yl]methoxy]-4-ethyl-2-(4-methylsulfonylbutyl)benzene |
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| PubChem CID | 163980573 |
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| Molecular Formula | C27H31ClF2O5S |
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| Molecular Weight | 541.06 g/mol |
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| Exact Mass | 540.15 |
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| IUPAC Name | carbon dioxide;1-[[2-(4-chlorophenyl)-5,5-difluorocyclohexen-1-yl]methoxy]-4-ethyl-2-(4-methylsulfonylbutyl)benzene |
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| SMILES | CCc1ccc(OCC2=C(c3ccc(Cl)cc3)CCC(F)(F)C2)c(CCCCS(C)(=O)=O)c1.O=C=O |
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| InChI | InChI=1S/C26H31ClF2O3S.CO2/c1-3-19-7-12-25(21(16-19)6-4-5-15-33(2,30)31)32-18-22-17-26(28,29)14-13-24(22)20-8-10-23(27)11-9-20;2-1-3/h7-12,16H,3-6,13-15,17-18H2,1-2H3; |
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| InChIKey | SYAARADPOFTQHV-UHFFFAOYSA-N |
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| XLogP | 6.34 |
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| TPSA | 77.51 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 10 |
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| Heavy Atoms | 36 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 541.06 |
| LogP ≤ 5 | 6.34 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of carbon dioxide;1-[[2-(4-chlorophenyl)-5,5-difluorocyclohexen-1-yl]methoxy]-4-ethyl-2-(4-methylsulfonylbutyl)benzene?
The IUPAC name of carbon dioxide;1-[[2-(4-chlorophenyl)-5,5-difluorocyclohexen-1-yl]methoxy]-4-ethyl-2-(4-methylsulfonylbutyl)benzene (CID 163980573) is carbon dioxide;1-[[2-(4-chlorophenyl)-5,5-difluorocyclohexen-1-yl]methoxy]-4-ethyl-2-(4-methylsulfonylbutyl)benzene.
What is the SMILES notation for carbon dioxide;1-[[2-(4-chlorophenyl)-5,5-difluorocyclohexen-1-yl]methoxy]-4-ethyl-2-(4-methylsulfonylbutyl)benzene?
The canonical SMILES for carbon dioxide;1-[[2-(4-chlorophenyl)-5,5-difluorocyclohexen-1-yl]methoxy]-4-ethyl-2-(4-methylsulfonylbutyl)benzene is CCc1ccc(OCC2=C(c3ccc(Cl)cc3)CCC(F)(F)C2)c(CCCCS(C)(=O)=O)c1.O=C=O.
What is the InChIKey of carbon dioxide;1-[[2-(4-chlorophenyl)-5,5-difluorocyclohexen-1-yl]methoxy]-4-ethyl-2-(4-methylsulfonylbutyl)benzene?
The InChIKey is SYAARADPOFTQHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31ClF2O3S.CO2/c1-3-19-7-12-25(21(16-19)6-4-5-15-33(2,30)31)32-18-22-17-26(28,29)14-13-24(22)20-8-10-23(27)11-9-20;2-1-3/h7-12,16H,3-6,13-15,17-18H2,1-2H3;.
What are the key properties of carbon dioxide;1-[[2-(4-chlorophenyl)-5,5-difluorocyclohexen-1-yl]methoxy]-4-ethyl-2-(4-methylsulfonylbutyl)benzene?
carbon dioxide;1-[[2-(4-chlorophenyl)-5,5-difluorocyclohexen-1-yl]methoxy]-4-ethyl-2-(4-methylsulfonylbutyl)benzene has a molecular weight of 541.06 g/mol, XLogP of 6.34, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for carbon dioxide;1-[[2-(4-chlorophenyl)-5,5-difluorocyclohexen-1-yl]methoxy]-4-ethyl-2-(4-methylsulfonylbutyl)benzene is sourced from PubChem (CID 163980573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).