About 1,1-difluoro-2-[4-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]tellanylphenoxy]-2-oxoethanesulfonate
1,1-difluoro-2-[4-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]tellanylphenoxy]-2-oxoethanesulfonate (PubChem CID 165156294) has the molecular formula C20H19F2O8STe-
and a molecular weight of 585.03 g/mol. Its IUPAC name is 1,1-difluoro-2-[4-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]tellanylphenoxy]-2-oxoethanesulfonate.
Molecular Properties
| Compound Name | 1,1-difluoro-2-[4-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]tellanylphenoxy]-2-oxoethanesulfonate |
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| PubChem CID | 165156294 |
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| Molecular Formula | C20H19F2O8STe- |
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| Molecular Weight | 585.03 g/mol |
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| Exact Mass | 586.98 |
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| IUPAC Name | 1,1-difluoro-2-[4-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]tellanylphenoxy]-2-oxoethanesulfonate |
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| SMILES | CC(C)(C)OC(=O)COc1ccc([Te]c2ccc(OC(=O)C(F)(F)S(=O)(=O)[O-])cc2)cc1 |
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| InChI | InChI=1S/C20H20F2O8STe/c1-19(2,3)30-17(23)12-28-13-4-8-15(9-5-13)32-16-10-6-14(7-11-16)29-18(24)20(21,22)31(25,26)27/h4-11H,12H2,1-3H3,(H,25,26,27)/p-1 |
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| InChIKey | XVFXHKVVZUVIAD-UHFFFAOYSA-M |
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| XLogP | 1.11 |
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| TPSA | 119.03 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 32 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 585.03 |
| LogP ≤ 5 | 1.11 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'heavy_metal', '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 1,1-difluoro-2-[4-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]tellanylphenoxy]-2-oxoethanesulfonate?
The IUPAC name of 1,1-difluoro-2-[4-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]tellanylphenoxy]-2-oxoethanesulfonate (CID 165156294) is 1,1-difluoro-2-[4-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]tellanylphenoxy]-2-oxoethanesulfonate.
What is the SMILES notation for 1,1-difluoro-2-[4-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]tellanylphenoxy]-2-oxoethanesulfonate?
The canonical SMILES for 1,1-difluoro-2-[4-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]tellanylphenoxy]-2-oxoethanesulfonate is CC(C)(C)OC(=O)COc1ccc([Te]c2ccc(OC(=O)C(F)(F)S(=O)(=O)[O-])cc2)cc1.
What is the InChIKey of 1,1-difluoro-2-[4-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]tellanylphenoxy]-2-oxoethanesulfonate?
The InChIKey is XVFXHKVVZUVIAD-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H20F2O8STe/c1-19(2,3)30-17(23)12-28-13-4-8-15(9-5-13)32-16-10-6-14(7-11-16)29-18(24)20(21,22)31(25,26)27/h4-11H,12H2,1-3H3,(H,25,26,27)/p-1.
What are the key properties of 1,1-difluoro-2-[4-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]tellanylphenoxy]-2-oxoethanesulfonate?
1,1-difluoro-2-[4-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]tellanylphenoxy]-2-oxoethanesulfonate has a molecular weight of 585.03 g/mol, XLogP of 1.11, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-difluoro-2-[4-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]tellanylphenoxy]-2-oxoethanesulfonate is sourced from PubChem (CID 165156294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).