About [2,2-difluoro-2-[[4-(2-methylprop-2-enoyloxy)phenyl]-diphenylmethyl]sulfonylethyl] adamantane-1-carboxylate
[2,2-difluoro-2-[[4-(2-methylprop-2-enoyloxy)phenyl]-diphenylmethyl]sulfonylethyl] adamantane-1-carboxylate (PubChem CID 59360525) has the molecular formula C36H36F2O6S
and a molecular weight of 634.74 g/mol. Its IUPAC name is [2,2-difluoro-2-[[4-(2-methylprop-2-enoyloxy)phenyl]-diphenylmethyl]sulfonylethyl] adamantane-1-carboxylate.
Molecular Properties
| Compound Name | [2,2-difluoro-2-[[4-(2-methylprop-2-enoyloxy)phenyl]-diphenylmethyl]sulfonylethyl] adamantane-1-carboxylate |
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| PubChem CID | 59360525 |
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| Molecular Formula | C36H36F2O6S |
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| Molecular Weight | 634.74 g/mol |
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| Exact Mass | 634.22 |
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| IUPAC Name | [2,2-difluoro-2-[[4-(2-methylprop-2-enoyloxy)phenyl]-diphenylmethyl]sulfonylethyl] adamantane-1-carboxylate |
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| SMILES | C=C(C)C(=O)Oc1ccc(C(c2ccccc2)(c2ccccc2)S(=O)(=O)C(F)(F)COC(=O)C23CC4CC(CC(C4)C2)C3)cc1 |
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| InChI | InChI=1S/C36H36F2O6S/c1-24(2)32(39)44-31-15-13-30(14-16-31)36(28-9-5-3-6-10-28,29-11-7-4-8-12-29)45(41,42)35(37,38)23-43-33(40)34-20-25-17-26(21-34)19-27(18-25)22-34/h3-16,25-27H,1,17-23H2,2H3 |
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| InChIKey | DNTAXYYJUCPMIJ-UHFFFAOYSA-N |
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| XLogP | 7.23 |
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| TPSA | 86.74 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 10 |
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| Heavy Atoms | 45 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 634.74 |
| LogP ≤ 5 | 7.23 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of [2,2-difluoro-2-[[4-(2-methylprop-2-enoyloxy)phenyl]-diphenylmethyl]sulfonylethyl] adamantane-1-carboxylate?
The IUPAC name of [2,2-difluoro-2-[[4-(2-methylprop-2-enoyloxy)phenyl]-diphenylmethyl]sulfonylethyl] adamantane-1-carboxylate (CID 59360525) is [2,2-difluoro-2-[[4-(2-methylprop-2-enoyloxy)phenyl]-diphenylmethyl]sulfonylethyl] adamantane-1-carboxylate.
What is the SMILES notation for [2,2-difluoro-2-[[4-(2-methylprop-2-enoyloxy)phenyl]-diphenylmethyl]sulfonylethyl] adamantane-1-carboxylate?
The canonical SMILES for [2,2-difluoro-2-[[4-(2-methylprop-2-enoyloxy)phenyl]-diphenylmethyl]sulfonylethyl] adamantane-1-carboxylate is C=C(C)C(=O)Oc1ccc(C(c2ccccc2)(c2ccccc2)S(=O)(=O)C(F)(F)COC(=O)C23CC4CC(CC(C4)C2)C3)cc1.
What is the InChIKey of [2,2-difluoro-2-[[4-(2-methylprop-2-enoyloxy)phenyl]-diphenylmethyl]sulfonylethyl] adamantane-1-carboxylate?
The InChIKey is DNTAXYYJUCPMIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H36F2O6S/c1-24(2)32(39)44-31-15-13-30(14-16-31)36(28-9-5-3-6-10-28,29-11-7-4-8-12-29)45(41,42)35(37,38)23-43-33(40)34-20-25-17-26(21-34)19-27(18-25)22-34/h3-16,25-27H,1,17-23H2,2H3.
What are the key properties of [2,2-difluoro-2-[[4-(2-methylprop-2-enoyloxy)phenyl]-diphenylmethyl]sulfonylethyl] adamantane-1-carboxylate?
[2,2-difluoro-2-[[4-(2-methylprop-2-enoyloxy)phenyl]-diphenylmethyl]sulfonylethyl] adamantane-1-carboxylate has a molecular weight of 634.74 g/mol, XLogP of 7.23, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2,2-difluoro-2-[[4-(2-methylprop-2-enoyloxy)phenyl]-diphenylmethyl]sulfonylethyl] adamantane-1-carboxylate is sourced from PubChem (CID 59360525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).