About [2,2-difluoro-2-[tris[4-[2-(2-methoxyethoxy)ethoxy]phenyl]-λ4-sulfanyl]oxysulfonylethyl] 2-methylprop-2-enoate
[2,2-difluoro-2-[tris[4-[2-(2-methoxyethoxy)ethoxy]phenyl]-λ4-sulfanyl]oxysulfonylethyl] 2-methylprop-2-enoate (PubChem CID 140586283) has the molecular formula C39H52F2O14S2
and a molecular weight of 846.96 g/mol. Its IUPAC name is [2,2-difluoro-2-[tris[4-[2-(2-methoxyethoxy)ethoxy]phenyl]-λ4-sulfanyl]oxysulfonylethyl] 2-methylprop-2-enoate.
Molecular Properties
| Compound Name | [2,2-difluoro-2-[tris[4-[2-(2-methoxyethoxy)ethoxy]phenyl]-λ4-sulfanyl]oxysulfonylethyl] 2-methylprop-2-enoate |
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| PubChem CID | 140586283 |
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| Molecular Formula | C39H52F2O14S2 |
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| Molecular Weight | 846.96 g/mol |
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| Exact Mass | 846.28 |
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| IUPAC Name | [2,2-difluoro-2-[tris[4-[2-(2-methoxyethoxy)ethoxy]phenyl]-λ4-sulfanyl]oxysulfonylethyl] 2-methylprop-2-enoate |
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| SMILES | C=C(C)C(=O)OCC(F)(F)S(=O)(=O)OS(c1ccc(OCCOCCOC)cc1)(c1ccc(OCCOCCOC)cc1)c1ccc(OCCOCCOC)cc1 |
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| InChI | InChI=1S/C39H52F2O14S2/c1-31(2)38(42)54-30-39(40,41)57(43,44)55-56(35-12-6-32(7-13-35)51-27-24-48-21-18-45-3,36-14-8-33(9-15-36)52-28-25-49-22-19-46-4)37-16-10-34(11-17-37)53-29-26-50-23-20-47-5/h6-17H,1,18-30H2,2-5H3 |
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| InChIKey | MFUBPYROBMNVCT-UHFFFAOYSA-N |
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| XLogP | 6.07 |
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| TPSA | 152.74 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 14 |
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| Rotatable Bonds | 30 |
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| Heavy Atoms | 57 |
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| Complexity | — |
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Lipinski Rule of Five
3 violations
| Rule | Value |
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| MW ≤ 500 | 846.96 |
| LogP ≤ 5 | 6.07 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 14 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of [2,2-difluoro-2-[tris[4-[2-(2-methoxyethoxy)ethoxy]phenyl]-λ4-sulfanyl]oxysulfonylethyl] 2-methylprop-2-enoate?
The IUPAC name of [2,2-difluoro-2-[tris[4-[2-(2-methoxyethoxy)ethoxy]phenyl]-λ4-sulfanyl]oxysulfonylethyl] 2-methylprop-2-enoate (CID 140586283) is [2,2-difluoro-2-[tris[4-[2-(2-methoxyethoxy)ethoxy]phenyl]-λ4-sulfanyl]oxysulfonylethyl] 2-methylprop-2-enoate.
What is the SMILES notation for [2,2-difluoro-2-[tris[4-[2-(2-methoxyethoxy)ethoxy]phenyl]-λ4-sulfanyl]oxysulfonylethyl] 2-methylprop-2-enoate?
The canonical SMILES for [2,2-difluoro-2-[tris[4-[2-(2-methoxyethoxy)ethoxy]phenyl]-λ4-sulfanyl]oxysulfonylethyl] 2-methylprop-2-enoate is C=C(C)C(=O)OCC(F)(F)S(=O)(=O)OS(c1ccc(OCCOCCOC)cc1)(c1ccc(OCCOCCOC)cc1)c1ccc(OCCOCCOC)cc1.
What is the InChIKey of [2,2-difluoro-2-[tris[4-[2-(2-methoxyethoxy)ethoxy]phenyl]-λ4-sulfanyl]oxysulfonylethyl] 2-methylprop-2-enoate?
The InChIKey is MFUBPYROBMNVCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H52F2O14S2/c1-31(2)38(42)54-30-39(40,41)57(43,44)55-56(35-12-6-32(7-13-35)51-27-24-48-21-18-45-3,36-14-8-33(9-15-36)52-28-25-49-22-19-46-4)37-16-10-34(11-17-37)53-29-26-50-23-20-47-5/h6-17H,1,18-30H2,2-5H3.
What are the key properties of [2,2-difluoro-2-[tris[4-[2-(2-methoxyethoxy)ethoxy]phenyl]-λ4-sulfanyl]oxysulfonylethyl] 2-methylprop-2-enoate?
[2,2-difluoro-2-[tris[4-[2-(2-methoxyethoxy)ethoxy]phenyl]-λ4-sulfanyl]oxysulfonylethyl] 2-methylprop-2-enoate has a molecular weight of 846.96 g/mol, XLogP of 6.07, 30 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [2,2-difluoro-2-[tris[4-[2-(2-methoxyethoxy)ethoxy]phenyl]-λ4-sulfanyl]oxysulfonylethyl] 2-methylprop-2-enoate is sourced from PubChem (CID 140586283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).