About [4-[4-[3-fluoro-4-(3-methylbut-2-enoxy)phenyl]-2-methoxy-5-methyl-3-methylsulfonyloxyphenyl]phenyl] methanesulfonate
[4-[4-[3-fluoro-4-(3-methylbut-2-enoxy)phenyl]-2-methoxy-5-methyl-3-methylsulfonyloxyphenyl]phenyl] methanesulfonate (PubChem CID 23538349) has the molecular formula C27H29FO8S2
and a molecular weight of 564.65 g/mol. Its IUPAC name is [4-[4-[3-fluoro-4-(3-methylbut-2-enoxy)phenyl]-2-methoxy-5-methyl-3-methylsulfonyloxyphenyl]phenyl] methanesulfonate.
Molecular Properties
| Compound Name | [4-[4-[3-fluoro-4-(3-methylbut-2-enoxy)phenyl]-2-methoxy-5-methyl-3-methylsulfonyloxyphenyl]phenyl] methanesulfonate |
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| PubChem CID | 23538349 |
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| Molecular Formula | C27H29FO8S2 |
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| Molecular Weight | 564.65 g/mol |
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| Exact Mass | 564.13 |
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| IUPAC Name | [4-[4-[3-fluoro-4-(3-methylbut-2-enoxy)phenyl]-2-methoxy-5-methyl-3-methylsulfonyloxyphenyl]phenyl] methanesulfonate |
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| SMILES | COc1c(-c2ccc(OS(C)(=O)=O)cc2)cc(C)c(-c2ccc(OCC=C(C)C)c(F)c2)c1OS(C)(=O)=O |
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| InChI | InChI=1S/C27H29FO8S2/c1-17(2)13-14-34-24-12-9-20(16-23(24)28)25-18(3)15-22(26(33-4)27(25)36-38(6,31)32)19-7-10-21(11-8-19)35-37(5,29)30/h7-13,15-16H,14H2,1-6H3 |
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| InChIKey | IRRQNVXPERQXQT-UHFFFAOYSA-N |
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| XLogP | 5.50 |
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| TPSA | 105.20 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 10 |
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| Heavy Atoms | 38 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 564.65 |
| LogP ≤ 5 | 5.50 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of [4-[4-[3-fluoro-4-(3-methylbut-2-enoxy)phenyl]-2-methoxy-5-methyl-3-methylsulfonyloxyphenyl]phenyl] methanesulfonate?
The IUPAC name of [4-[4-[3-fluoro-4-(3-methylbut-2-enoxy)phenyl]-2-methoxy-5-methyl-3-methylsulfonyloxyphenyl]phenyl] methanesulfonate (CID 23538349) is [4-[4-[3-fluoro-4-(3-methylbut-2-enoxy)phenyl]-2-methoxy-5-methyl-3-methylsulfonyloxyphenyl]phenyl] methanesulfonate.
What is the SMILES notation for [4-[4-[3-fluoro-4-(3-methylbut-2-enoxy)phenyl]-2-methoxy-5-methyl-3-methylsulfonyloxyphenyl]phenyl] methanesulfonate?
The canonical SMILES for [4-[4-[3-fluoro-4-(3-methylbut-2-enoxy)phenyl]-2-methoxy-5-methyl-3-methylsulfonyloxyphenyl]phenyl] methanesulfonate is COc1c(-c2ccc(OS(C)(=O)=O)cc2)cc(C)c(-c2ccc(OCC=C(C)C)c(F)c2)c1OS(C)(=O)=O.
What is the InChIKey of [4-[4-[3-fluoro-4-(3-methylbut-2-enoxy)phenyl]-2-methoxy-5-methyl-3-methylsulfonyloxyphenyl]phenyl] methanesulfonate?
The InChIKey is IRRQNVXPERQXQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29FO8S2/c1-17(2)13-14-34-24-12-9-20(16-23(24)28)25-18(3)15-22(26(33-4)27(25)36-38(6,31)32)19-7-10-21(11-8-19)35-37(5,29)30/h7-13,15-16H,14H2,1-6H3.
What are the key properties of [4-[4-[3-fluoro-4-(3-methylbut-2-enoxy)phenyl]-2-methoxy-5-methyl-3-methylsulfonyloxyphenyl]phenyl] methanesulfonate?
[4-[4-[3-fluoro-4-(3-methylbut-2-enoxy)phenyl]-2-methoxy-5-methyl-3-methylsulfonyloxyphenyl]phenyl] methanesulfonate has a molecular weight of 564.65 g/mol, XLogP of 5.50, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-[3-fluoro-4-(3-methylbut-2-enoxy)phenyl]-2-methoxy-5-methyl-3-methylsulfonyloxyphenyl]phenyl] methanesulfonate is sourced from PubChem (CID 23538349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).