About [4-[4-[2-fluoro-4-(2-methylprop-2-enoyloxymethoxy)benzoyl]oxyphenyl]sulfonylphenyl] 2-fluoro-4-(2-methylprop-2-enoyloxymethoxy)benzoate
[4-[4-[2-fluoro-4-(2-methylprop-2-enoyloxymethoxy)benzoyl]oxyphenyl]sulfonylphenyl] 2-fluoro-4-(2-methylprop-2-enoyloxymethoxy)benzoate (PubChem CID 59221161) has the molecular formula C36H28F2O12S
and a molecular weight of 722.67 g/mol. Its IUPAC name is [4-[4-[2-fluoro-4-(2-methylprop-2-enoyloxymethoxy)benzoyl]oxyphenyl]sulfonylphenyl] 2-fluoro-4-(2-methylprop-2-enoyloxymethoxy)benzoate.
Molecular Properties
| Compound Name | [4-[4-[2-fluoro-4-(2-methylprop-2-enoyloxymethoxy)benzoyl]oxyphenyl]sulfonylphenyl] 2-fluoro-4-(2-methylprop-2-enoyloxymethoxy)benzoate |
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| PubChem CID | 59221161 |
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| Molecular Formula | C36H28F2O12S |
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| Molecular Weight | 722.67 g/mol |
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| Exact Mass | 722.13 |
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| IUPAC Name | [4-[4-[2-fluoro-4-(2-methylprop-2-enoyloxymethoxy)benzoyl]oxyphenyl]sulfonylphenyl] 2-fluoro-4-(2-methylprop-2-enoyloxymethoxy)benzoate |
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| SMILES | C=C(C)C(=O)OCOc1ccc(C(=O)Oc2ccc(S(=O)(=O)c3ccc(OC(=O)c4ccc(OCOC(=O)C(=C)C)cc4F)cc3)cc2)c(F)c1 |
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| InChI | InChI=1S/C36H28F2O12S/c1-21(2)33(39)47-19-45-25-9-15-29(31(37)17-25)35(41)49-23-5-11-27(12-6-23)51(43,44)28-13-7-24(8-14-28)50-36(42)30-16-10-26(18-32(30)38)46-20-48-34(40)22(3)4/h5-18H,1,3,19-20H2,2,4H3 |
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| InChIKey | UQWAMQVFZKVQHY-UHFFFAOYSA-N |
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| XLogP | 6.15 |
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| TPSA | 157.80 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 12 |
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| Rotatable Bonds | 14 |
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| Heavy Atoms | 51 |
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| Complexity | — |
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Lipinski Rule of Five
3 violations
| Rule | Value |
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| MW ≤ 500 | 722.67 |
| LogP ≤ 5 | 6.15 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 12 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of [4-[4-[2-fluoro-4-(2-methylprop-2-enoyloxymethoxy)benzoyl]oxyphenyl]sulfonylphenyl] 2-fluoro-4-(2-methylprop-2-enoyloxymethoxy)benzoate?
The IUPAC name of [4-[4-[2-fluoro-4-(2-methylprop-2-enoyloxymethoxy)benzoyl]oxyphenyl]sulfonylphenyl] 2-fluoro-4-(2-methylprop-2-enoyloxymethoxy)benzoate (CID 59221161) is [4-[4-[2-fluoro-4-(2-methylprop-2-enoyloxymethoxy)benzoyl]oxyphenyl]sulfonylphenyl] 2-fluoro-4-(2-methylprop-2-enoyloxymethoxy)benzoate.
What is the SMILES notation for [4-[4-[2-fluoro-4-(2-methylprop-2-enoyloxymethoxy)benzoyl]oxyphenyl]sulfonylphenyl] 2-fluoro-4-(2-methylprop-2-enoyloxymethoxy)benzoate?
The canonical SMILES for [4-[4-[2-fluoro-4-(2-methylprop-2-enoyloxymethoxy)benzoyl]oxyphenyl]sulfonylphenyl] 2-fluoro-4-(2-methylprop-2-enoyloxymethoxy)benzoate is C=C(C)C(=O)OCOc1ccc(C(=O)Oc2ccc(S(=O)(=O)c3ccc(OC(=O)c4ccc(OCOC(=O)C(=C)C)cc4F)cc3)cc2)c(F)c1.
What is the InChIKey of [4-[4-[2-fluoro-4-(2-methylprop-2-enoyloxymethoxy)benzoyl]oxyphenyl]sulfonylphenyl] 2-fluoro-4-(2-methylprop-2-enoyloxymethoxy)benzoate?
The InChIKey is UQWAMQVFZKVQHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H28F2O12S/c1-21(2)33(39)47-19-45-25-9-15-29(31(37)17-25)35(41)49-23-5-11-27(12-6-23)51(43,44)28-13-7-24(8-14-28)50-36(42)30-16-10-26(18-32(30)38)46-20-48-34(40)22(3)4/h5-18H,1,3,19-20H2,2,4H3.
What are the key properties of [4-[4-[2-fluoro-4-(2-methylprop-2-enoyloxymethoxy)benzoyl]oxyphenyl]sulfonylphenyl] 2-fluoro-4-(2-methylprop-2-enoyloxymethoxy)benzoate?
[4-[4-[2-fluoro-4-(2-methylprop-2-enoyloxymethoxy)benzoyl]oxyphenyl]sulfonylphenyl] 2-fluoro-4-(2-methylprop-2-enoyloxymethoxy)benzoate has a molecular weight of 722.67 g/mol, XLogP of 6.15, 14 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-[2-fluoro-4-(2-methylprop-2-enoyloxymethoxy)benzoyl]oxyphenyl]sulfonylphenyl] 2-fluoro-4-(2-methylprop-2-enoyloxymethoxy)benzoate is sourced from PubChem (CID 59221161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).