About [4-[4-(4-but-3-ynoxy-3-methoxyphenyl)-2,5-dimethoxy-3-methylsulfonyloxyphenyl]phenyl] methanesulfonate
[4-[4-(4-but-3-ynoxy-3-methoxyphenyl)-2,5-dimethoxy-3-methylsulfonyloxyphenyl]phenyl] methanesulfonate (PubChem CID 21049236) has the molecular formula C27H28O10S2
and a molecular weight of 576.65 g/mol. Its IUPAC name is [4-[4-(4-but-3-ynoxy-3-methoxyphenyl)-2,5-dimethoxy-3-methylsulfonyloxyphenyl]phenyl] methanesulfonate.
Molecular Properties
| Compound Name | [4-[4-(4-but-3-ynoxy-3-methoxyphenyl)-2,5-dimethoxy-3-methylsulfonyloxyphenyl]phenyl] methanesulfonate |
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| PubChem CID | 21049236 |
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| Molecular Formula | C27H28O10S2 |
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| Molecular Weight | 576.65 g/mol |
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| Exact Mass | 576.11 |
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| IUPAC Name | [4-[4-(4-but-3-ynoxy-3-methoxyphenyl)-2,5-dimethoxy-3-methylsulfonyloxyphenyl]phenyl] methanesulfonate |
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| SMILES | C#CCCOc1ccc(-c2c(OC)cc(-c3ccc(OS(C)(=O)=O)cc3)c(OC)c2OS(C)(=O)=O)cc1OC |
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| InChI | InChI=1S/C27H28O10S2/c1-7-8-15-35-22-14-11-19(16-23(22)32-2)25-24(33-3)17-21(26(34-4)27(25)37-39(6,30)31)18-9-12-20(13-10-18)36-38(5,28)29/h1,9-14,16-17H,8,15H2,2-6H3 |
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| InChIKey | KJJSUOKQKNZLEB-UHFFFAOYSA-N |
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| XLogP | 4.13 |
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| TPSA | 123.66 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 10 |
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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
1 violation
| Rule | Value |
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| MW ≤ 500 | 576.65 |
| LogP ≤ 5 | 4.13 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 10 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of [4-[4-(4-but-3-ynoxy-3-methoxyphenyl)-2,5-dimethoxy-3-methylsulfonyloxyphenyl]phenyl] methanesulfonate?
The IUPAC name of [4-[4-(4-but-3-ynoxy-3-methoxyphenyl)-2,5-dimethoxy-3-methylsulfonyloxyphenyl]phenyl] methanesulfonate (CID 21049236) is [4-[4-(4-but-3-ynoxy-3-methoxyphenyl)-2,5-dimethoxy-3-methylsulfonyloxyphenyl]phenyl] methanesulfonate.
What is the SMILES notation for [4-[4-(4-but-3-ynoxy-3-methoxyphenyl)-2,5-dimethoxy-3-methylsulfonyloxyphenyl]phenyl] methanesulfonate?
The canonical SMILES for [4-[4-(4-but-3-ynoxy-3-methoxyphenyl)-2,5-dimethoxy-3-methylsulfonyloxyphenyl]phenyl] methanesulfonate is C#CCCOc1ccc(-c2c(OC)cc(-c3ccc(OS(C)(=O)=O)cc3)c(OC)c2OS(C)(=O)=O)cc1OC.
What is the InChIKey of [4-[4-(4-but-3-ynoxy-3-methoxyphenyl)-2,5-dimethoxy-3-methylsulfonyloxyphenyl]phenyl] methanesulfonate?
The InChIKey is KJJSUOKQKNZLEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28O10S2/c1-7-8-15-35-22-14-11-19(16-23(22)32-2)25-24(33-3)17-21(26(34-4)27(25)37-39(6,30)31)18-9-12-20(13-10-18)36-38(5,28)29/h1,9-14,16-17H,8,15H2,2-6H3.
What are the key properties of [4-[4-(4-but-3-ynoxy-3-methoxyphenyl)-2,5-dimethoxy-3-methylsulfonyloxyphenyl]phenyl] methanesulfonate?
[4-[4-(4-but-3-ynoxy-3-methoxyphenyl)-2,5-dimethoxy-3-methylsulfonyloxyphenyl]phenyl] methanesulfonate has a molecular weight of 576.65 g/mol, XLogP of 4.13, 12 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-(4-but-3-ynoxy-3-methoxyphenyl)-2,5-dimethoxy-3-methylsulfonyloxyphenyl]phenyl] methanesulfonate is sourced from PubChem (CID 21049236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).