About [2-[diphenyl-(4-prop-2-enoyloxyphenyl)methyl]sulfonyl-2,2-difluoroethyl] bicyclo[2.2.1]heptane-2-carboxylate
[2-[diphenyl-(4-prop-2-enoyloxyphenyl)methyl]sulfonyl-2,2-difluoroethyl] bicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 59360517) has the molecular formula C32H30F2O6S
and a molecular weight of 580.65 g/mol. Its IUPAC name is [2-[diphenyl-(4-prop-2-enoyloxyphenyl)methyl]sulfonyl-2,2-difluoroethyl] bicyclo[2.2.1]heptane-2-carboxylate.
Molecular Properties
| Compound Name | [2-[diphenyl-(4-prop-2-enoyloxyphenyl)methyl]sulfonyl-2,2-difluoroethyl] bicyclo[2.2.1]heptane-2-carboxylate |
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| PubChem CID | 59360517 |
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| Molecular Formula | C32H30F2O6S |
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| Molecular Weight | 580.65 g/mol |
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| Exact Mass | 580.17 |
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| IUPAC Name | [2-[diphenyl-(4-prop-2-enoyloxyphenyl)methyl]sulfonyl-2,2-difluoroethyl] bicyclo[2.2.1]heptane-2-carboxylate |
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| SMILES | C=CC(=O)Oc1ccc(C(c2ccccc2)(c2ccccc2)S(=O)(=O)C(F)(F)COC(=O)C2CC3CCC2C3)cc1 |
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| InChI | InChI=1S/C32H30F2O6S/c1-2-29(35)40-27-17-15-26(16-18-27)32(24-9-5-3-6-10-24,25-11-7-4-8-12-25)41(37,38)31(33,34)21-39-30(36)28-20-22-13-14-23(28)19-22/h2-12,15-18,22-23,28H,1,13-14,19-21H2 |
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| InChIKey | UMEAPTLXKHLDPX-UHFFFAOYSA-N |
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| XLogP | 6.06 |
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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 | 41 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 580.65 |
| LogP ≤ 5 | 6.06 |
| 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-[diphenyl-(4-prop-2-enoyloxyphenyl)methyl]sulfonyl-2,2-difluoroethyl] bicyclo[2.2.1]heptane-2-carboxylate?
The IUPAC name of [2-[diphenyl-(4-prop-2-enoyloxyphenyl)methyl]sulfonyl-2,2-difluoroethyl] bicyclo[2.2.1]heptane-2-carboxylate (CID 59360517) is [2-[diphenyl-(4-prop-2-enoyloxyphenyl)methyl]sulfonyl-2,2-difluoroethyl] bicyclo[2.2.1]heptane-2-carboxylate.
What is the SMILES notation for [2-[diphenyl-(4-prop-2-enoyloxyphenyl)methyl]sulfonyl-2,2-difluoroethyl] bicyclo[2.2.1]heptane-2-carboxylate?
The canonical SMILES for [2-[diphenyl-(4-prop-2-enoyloxyphenyl)methyl]sulfonyl-2,2-difluoroethyl] bicyclo[2.2.1]heptane-2-carboxylate is C=CC(=O)Oc1ccc(C(c2ccccc2)(c2ccccc2)S(=O)(=O)C(F)(F)COC(=O)C2CC3CCC2C3)cc1.
What is the InChIKey of [2-[diphenyl-(4-prop-2-enoyloxyphenyl)methyl]sulfonyl-2,2-difluoroethyl] bicyclo[2.2.1]heptane-2-carboxylate?
The InChIKey is UMEAPTLXKHLDPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30F2O6S/c1-2-29(35)40-27-17-15-26(16-18-27)32(24-9-5-3-6-10-24,25-11-7-4-8-12-25)41(37,38)31(33,34)21-39-30(36)28-20-22-13-14-23(28)19-22/h2-12,15-18,22-23,28H,1,13-14,19-21H2.
What are the key properties of [2-[diphenyl-(4-prop-2-enoyloxyphenyl)methyl]sulfonyl-2,2-difluoroethyl] bicyclo[2.2.1]heptane-2-carboxylate?
[2-[diphenyl-(4-prop-2-enoyloxyphenyl)methyl]sulfonyl-2,2-difluoroethyl] bicyclo[2.2.1]heptane-2-carboxylate has a molecular weight of 580.65 g/mol, XLogP of 6.06, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[diphenyl-(4-prop-2-enoyloxyphenyl)methyl]sulfonyl-2,2-difluoroethyl] bicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 59360517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).