About [4-[3,6-dimethoxy-4-[4-(3-methylbut-2-enoxy)-3-methylsulfonyloxyphenyl]-2-methylsulfonyloxyphenyl]phenyl] methanesulfonate
[4-[3,6-dimethoxy-4-[4-(3-methylbut-2-enoxy)-3-methylsulfonyloxyphenyl]-2-methylsulfonyloxyphenyl]phenyl] methanesulfonate (PubChem CID 23538260) has the molecular formula C28H32O12S3
and a molecular weight of 656.75 g/mol. Its IUPAC name is [4-[3,6-dimethoxy-4-[4-(3-methylbut-2-enoxy)-3-methylsulfonyloxyphenyl]-2-methylsulfonyloxyphenyl]phenyl] methanesulfonate.
Molecular Properties
| Compound Name | [4-[3,6-dimethoxy-4-[4-(3-methylbut-2-enoxy)-3-methylsulfonyloxyphenyl]-2-methylsulfonyloxyphenyl]phenyl] methanesulfonate |
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| PubChem CID | 23538260 |
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| Molecular Formula | C28H32O12S3 |
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| Molecular Weight | 656.75 g/mol |
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| Exact Mass | 656.11 |
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| IUPAC Name | [4-[3,6-dimethoxy-4-[4-(3-methylbut-2-enoxy)-3-methylsulfonyloxyphenyl]-2-methylsulfonyloxyphenyl]phenyl] methanesulfonate |
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| SMILES | COc1cc(-c2ccc(OCC=C(C)C)c(OS(C)(=O)=O)c2)c(OC)c(OS(C)(=O)=O)c1-c1ccc(OS(C)(=O)=O)cc1 |
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| InChI | InChI=1S/C28H32O12S3/c1-18(2)14-15-37-23-13-10-20(16-24(23)39-42(6,31)32)22-17-25(35-3)26(28(27(22)36-4)40-43(7,33)34)19-8-11-21(12-9-19)38-41(5,29)30/h8-14,16-17H,15H2,1-7H3 |
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| InChIKey | ZVPHBDAOZJVOHJ-UHFFFAOYSA-N |
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| XLogP | 4.40 |
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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 | 13 |
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| Heavy Atoms | 43 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 656.75 |
| LogP ≤ 5 | 4.40 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 12 |
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-[3,6-dimethoxy-4-[4-(3-methylbut-2-enoxy)-3-methylsulfonyloxyphenyl]-2-methylsulfonyloxyphenyl]phenyl] methanesulfonate?
The IUPAC name of [4-[3,6-dimethoxy-4-[4-(3-methylbut-2-enoxy)-3-methylsulfonyloxyphenyl]-2-methylsulfonyloxyphenyl]phenyl] methanesulfonate (CID 23538260) is [4-[3,6-dimethoxy-4-[4-(3-methylbut-2-enoxy)-3-methylsulfonyloxyphenyl]-2-methylsulfonyloxyphenyl]phenyl] methanesulfonate.
What is the SMILES notation for [4-[3,6-dimethoxy-4-[4-(3-methylbut-2-enoxy)-3-methylsulfonyloxyphenyl]-2-methylsulfonyloxyphenyl]phenyl] methanesulfonate?
The canonical SMILES for [4-[3,6-dimethoxy-4-[4-(3-methylbut-2-enoxy)-3-methylsulfonyloxyphenyl]-2-methylsulfonyloxyphenyl]phenyl] methanesulfonate is COc1cc(-c2ccc(OCC=C(C)C)c(OS(C)(=O)=O)c2)c(OC)c(OS(C)(=O)=O)c1-c1ccc(OS(C)(=O)=O)cc1.
What is the InChIKey of [4-[3,6-dimethoxy-4-[4-(3-methylbut-2-enoxy)-3-methylsulfonyloxyphenyl]-2-methylsulfonyloxyphenyl]phenyl] methanesulfonate?
The InChIKey is ZVPHBDAOZJVOHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32O12S3/c1-18(2)14-15-37-23-13-10-20(16-24(23)39-42(6,31)32)22-17-25(35-3)26(28(27(22)36-4)40-43(7,33)34)19-8-11-21(12-9-19)38-41(5,29)30/h8-14,16-17H,15H2,1-7H3.
What are the key properties of [4-[3,6-dimethoxy-4-[4-(3-methylbut-2-enoxy)-3-methylsulfonyloxyphenyl]-2-methylsulfonyloxyphenyl]phenyl] methanesulfonate?
[4-[3,6-dimethoxy-4-[4-(3-methylbut-2-enoxy)-3-methylsulfonyloxyphenyl]-2-methylsulfonyloxyphenyl]phenyl] methanesulfonate has a molecular weight of 656.75 g/mol, XLogP of 4.40, 13 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3,6-dimethoxy-4-[4-(3-methylbut-2-enoxy)-3-methylsulfonyloxyphenyl]-2-methylsulfonyloxyphenyl]phenyl] methanesulfonate is sourced from PubChem (CID 23538260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).