About 2-(cyclohexanecarbonyloxy)-1,1-difluoroethanesulfonic acid;[4-(2-methylprop-2-enoyloxy)phenyl]-diphenylsulfanium
2-(cyclohexanecarbonyloxy)-1,1-difluoroethanesulfonic acid;[4-(2-methylprop-2-enoyloxy)phenyl]-diphenylsulfanium (PubChem CID 87529581) has the molecular formula C31H33F2O7S2+
and a molecular weight of 619.73 g/mol. Its IUPAC name is 2-(cyclohexanecarbonyloxy)-1,1-difluoroethanesulfonic acid;[4-(2-methylprop-2-enoyloxy)phenyl]-diphenylsulfanium.
Molecular Properties
| Compound Name | 2-(cyclohexanecarbonyloxy)-1,1-difluoroethanesulfonic acid;[4-(2-methylprop-2-enoyloxy)phenyl]-diphenylsulfanium |
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| PubChem CID | 87529581 |
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| Molecular Formula | C31H33F2O7S2+ |
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| Molecular Weight | 619.73 g/mol |
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| Exact Mass | 619.16 |
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| IUPAC Name | 2-(cyclohexanecarbonyloxy)-1,1-difluoroethanesulfonic acid;[4-(2-methylprop-2-enoyloxy)phenyl]-diphenylsulfanium |
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| SMILES | C=C(C)C(=O)Oc1ccc([S+](c2ccccc2)c2ccccc2)cc1.O=C(OCC(F)(F)S(=O)(=O)O)C1CCCCC1 |
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| InChI | InChI=1S/C22H19O2S.C9H14F2O5S/c1-17(2)22(23)24-18-13-15-21(16-14-18)25(19-9-5-3-6-10-19)20-11-7-4-8-12-20;10-9(11,17(13,14)15)6-16-8(12)7-4-2-1-3-5-7/h3-16H,1H2,2H3;7H,1-6H2,(H,13,14,15)/q+1; |
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| InChIKey | PQTHRQJORFTBSS-UHFFFAOYSA-N |
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| XLogP | 6.85 |
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| TPSA | 106.97 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 9 |
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| Heavy Atoms | 42 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 619.73 |
| LogP ≤ 5 | 6.85 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 2-(cyclohexanecarbonyloxy)-1,1-difluoroethanesulfonic acid;[4-(2-methylprop-2-enoyloxy)phenyl]-diphenylsulfanium?
The IUPAC name of 2-(cyclohexanecarbonyloxy)-1,1-difluoroethanesulfonic acid;[4-(2-methylprop-2-enoyloxy)phenyl]-diphenylsulfanium (CID 87529581) is 2-(cyclohexanecarbonyloxy)-1,1-difluoroethanesulfonic acid;[4-(2-methylprop-2-enoyloxy)phenyl]-diphenylsulfanium.
What is the SMILES notation for 2-(cyclohexanecarbonyloxy)-1,1-difluoroethanesulfonic acid;[4-(2-methylprop-2-enoyloxy)phenyl]-diphenylsulfanium?
The canonical SMILES for 2-(cyclohexanecarbonyloxy)-1,1-difluoroethanesulfonic acid;[4-(2-methylprop-2-enoyloxy)phenyl]-diphenylsulfanium is C=C(C)C(=O)Oc1ccc([S+](c2ccccc2)c2ccccc2)cc1.O=C(OCC(F)(F)S(=O)(=O)O)C1CCCCC1.
What is the InChIKey of 2-(cyclohexanecarbonyloxy)-1,1-difluoroethanesulfonic acid;[4-(2-methylprop-2-enoyloxy)phenyl]-diphenylsulfanium?
The InChIKey is PQTHRQJORFTBSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19O2S.C9H14F2O5S/c1-17(2)22(23)24-18-13-15-21(16-14-18)25(19-9-5-3-6-10-19)20-11-7-4-8-12-20;10-9(11,17(13,14)15)6-16-8(12)7-4-2-1-3-5-7/h3-16H,1H2,2H3;7H,1-6H2,(H,13,14,15)/q+1;.
What are the key properties of 2-(cyclohexanecarbonyloxy)-1,1-difluoroethanesulfonic acid;[4-(2-methylprop-2-enoyloxy)phenyl]-diphenylsulfanium?
2-(cyclohexanecarbonyloxy)-1,1-difluoroethanesulfonic acid;[4-(2-methylprop-2-enoyloxy)phenyl]-diphenylsulfanium has a molecular weight of 619.73 g/mol, XLogP of 6.85, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclohexanecarbonyloxy)-1,1-difluoroethanesulfonic acid;[4-(2-methylprop-2-enoyloxy)phenyl]-diphenylsulfanium is sourced from PubChem (CID 87529581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).