About [4-[2,5-dimethoxy-4-[3-methyl-4-(3-methylbut-3-enoxy)phenyl]-3-methylsulfonyloxyphenyl]phenyl] methanesulfonate
[4-[2,5-dimethoxy-4-[3-methyl-4-(3-methylbut-3-enoxy)phenyl]-3-methylsulfonyloxyphenyl]phenyl] methanesulfonate (PubChem CID 21049199) has the molecular formula C28H32O9S2
and a molecular weight of 576.69 g/mol. Its IUPAC name is [4-[2,5-dimethoxy-4-[3-methyl-4-(3-methylbut-3-enoxy)phenyl]-3-methylsulfonyloxyphenyl]phenyl] methanesulfonate.
Molecular Properties
| Compound Name | [4-[2,5-dimethoxy-4-[3-methyl-4-(3-methylbut-3-enoxy)phenyl]-3-methylsulfonyloxyphenyl]phenyl] methanesulfonate |
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| PubChem CID | 21049199 |
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| Molecular Formula | C28H32O9S2 |
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| Molecular Weight | 576.69 g/mol |
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| Exact Mass | 576.15 |
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| IUPAC Name | [4-[2,5-dimethoxy-4-[3-methyl-4-(3-methylbut-3-enoxy)phenyl]-3-methylsulfonyloxyphenyl]phenyl] methanesulfonate |
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| SMILES | C=C(C)CCOc1ccc(-c2c(OC)cc(-c3ccc(OS(C)(=O)=O)cc3)c(OC)c2OS(C)(=O)=O)cc1C |
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| InChI | InChI=1S/C28H32O9S2/c1-18(2)14-15-35-24-13-10-21(16-19(24)3)26-25(33-4)17-23(27(34-5)28(26)37-39(7,31)32)20-8-11-22(12-9-20)36-38(6,29)30/h8-13,16-17H,1,14-15H2,2-7H3 |
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| InChIKey | HFOPWUAEDIQZGJ-UHFFFAOYSA-N |
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| XLogP | 5.37 |
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| TPSA | 114.43 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 9 |
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| Rotatable Bonds | 12 |
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| Heavy Atoms | 39 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 576.69 |
| LogP ≤ 5 | 5.37 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 9 |
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-[2,5-dimethoxy-4-[3-methyl-4-(3-methylbut-3-enoxy)phenyl]-3-methylsulfonyloxyphenyl]phenyl] methanesulfonate?
The IUPAC name of [4-[2,5-dimethoxy-4-[3-methyl-4-(3-methylbut-3-enoxy)phenyl]-3-methylsulfonyloxyphenyl]phenyl] methanesulfonate (CID 21049199) is [4-[2,5-dimethoxy-4-[3-methyl-4-(3-methylbut-3-enoxy)phenyl]-3-methylsulfonyloxyphenyl]phenyl] methanesulfonate.
What is the SMILES notation for [4-[2,5-dimethoxy-4-[3-methyl-4-(3-methylbut-3-enoxy)phenyl]-3-methylsulfonyloxyphenyl]phenyl] methanesulfonate?
The canonical SMILES for [4-[2,5-dimethoxy-4-[3-methyl-4-(3-methylbut-3-enoxy)phenyl]-3-methylsulfonyloxyphenyl]phenyl] methanesulfonate is C=C(C)CCOc1ccc(-c2c(OC)cc(-c3ccc(OS(C)(=O)=O)cc3)c(OC)c2OS(C)(=O)=O)cc1C.
What is the InChIKey of [4-[2,5-dimethoxy-4-[3-methyl-4-(3-methylbut-3-enoxy)phenyl]-3-methylsulfonyloxyphenyl]phenyl] methanesulfonate?
The InChIKey is HFOPWUAEDIQZGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32O9S2/c1-18(2)14-15-35-24-13-10-21(16-19(24)3)26-25(33-4)17-23(27(34-5)28(26)37-39(7,31)32)20-8-11-22(12-9-20)36-38(6,29)30/h8-13,16-17H,1,14-15H2,2-7H3.
What are the key properties of [4-[2,5-dimethoxy-4-[3-methyl-4-(3-methylbut-3-enoxy)phenyl]-3-methylsulfonyloxyphenyl]phenyl] methanesulfonate?
[4-[2,5-dimethoxy-4-[3-methyl-4-(3-methylbut-3-enoxy)phenyl]-3-methylsulfonyloxyphenyl]phenyl] methanesulfonate has a molecular weight of 576.69 g/mol, XLogP of 5.37, 12 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2,5-dimethoxy-4-[3-methyl-4-(3-methylbut-3-enoxy)phenyl]-3-methylsulfonyloxyphenyl]phenyl] methanesulfonate is sourced from PubChem (CID 21049199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).