About [4-[2,5-dimethoxy-3-methylsulfonyloxy-4-[3-methylsulfonyloxy-4-(pyridin-2-ylmethoxy)phenyl]phenyl]phenyl] methanesulfonate
[4-[2,5-dimethoxy-3-methylsulfonyloxy-4-[3-methylsulfonyloxy-4-(pyridin-2-ylmethoxy)phenyl]phenyl]phenyl] methanesulfonate (PubChem CID 23538510) has the molecular formula C29H29NO12S3
and a molecular weight of 679.75 g/mol. Its IUPAC name is [4-[2,5-dimethoxy-3-methylsulfonyloxy-4-[3-methylsulfonyloxy-4-(pyridin-2-ylmethoxy)phenyl]phenyl]phenyl] methanesulfonate.
Molecular Properties
| Compound Name | [4-[2,5-dimethoxy-3-methylsulfonyloxy-4-[3-methylsulfonyloxy-4-(pyridin-2-ylmethoxy)phenyl]phenyl]phenyl] methanesulfonate |
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| PubChem CID | 23538510 |
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| Molecular Formula | C29H29NO12S3 |
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| Molecular Weight | 679.75 g/mol |
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| Exact Mass | 679.09 |
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| IUPAC Name | [4-[2,5-dimethoxy-3-methylsulfonyloxy-4-[3-methylsulfonyloxy-4-(pyridin-2-ylmethoxy)phenyl]phenyl]phenyl] methanesulfonate |
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| SMILES | COc1cc(-c2ccc(OS(C)(=O)=O)cc2)c(OC)c(OS(C)(=O)=O)c1-c1ccc(OCc2ccccn2)c(OS(C)(=O)=O)c1 |
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| InChI | InChI=1S/C29H29NO12S3/c1-37-26-17-23(19-9-12-22(13-10-19)40-43(3,31)32)28(38-2)29(42-45(5,35)36)27(26)20-11-14-24(25(16-20)41-44(4,33)34)39-18-21-8-6-7-15-30-21/h6-17H,18H2,1-5H3 |
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| InChIKey | WNGJBEJQUSXTLB-UHFFFAOYSA-N |
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| XLogP | 4.03 |
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| TPSA | 170.69 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 13 |
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| Rotatable Bonds | 13 |
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| Heavy Atoms | 45 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 679.75 |
| LogP ≤ 5 | 4.03 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 13 |
Computed Properties (RDKit)
| Structural Alerts | {'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-3-methylsulfonyloxy-4-[3-methylsulfonyloxy-4-(pyridin-2-ylmethoxy)phenyl]phenyl]phenyl] methanesulfonate?
The IUPAC name of [4-[2,5-dimethoxy-3-methylsulfonyloxy-4-[3-methylsulfonyloxy-4-(pyridin-2-ylmethoxy)phenyl]phenyl]phenyl] methanesulfonate (CID 23538510) is [4-[2,5-dimethoxy-3-methylsulfonyloxy-4-[3-methylsulfonyloxy-4-(pyridin-2-ylmethoxy)phenyl]phenyl]phenyl] methanesulfonate.
What is the SMILES notation for [4-[2,5-dimethoxy-3-methylsulfonyloxy-4-[3-methylsulfonyloxy-4-(pyridin-2-ylmethoxy)phenyl]phenyl]phenyl] methanesulfonate?
The canonical SMILES for [4-[2,5-dimethoxy-3-methylsulfonyloxy-4-[3-methylsulfonyloxy-4-(pyridin-2-ylmethoxy)phenyl]phenyl]phenyl] methanesulfonate is COc1cc(-c2ccc(OS(C)(=O)=O)cc2)c(OC)c(OS(C)(=O)=O)c1-c1ccc(OCc2ccccn2)c(OS(C)(=O)=O)c1.
What is the InChIKey of [4-[2,5-dimethoxy-3-methylsulfonyloxy-4-[3-methylsulfonyloxy-4-(pyridin-2-ylmethoxy)phenyl]phenyl]phenyl] methanesulfonate?
The InChIKey is WNGJBEJQUSXTLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29NO12S3/c1-37-26-17-23(19-9-12-22(13-10-19)40-43(3,31)32)28(38-2)29(42-45(5,35)36)27(26)20-11-14-24(25(16-20)41-44(4,33)34)39-18-21-8-6-7-15-30-21/h6-17H,18H2,1-5H3.
What are the key properties of [4-[2,5-dimethoxy-3-methylsulfonyloxy-4-[3-methylsulfonyloxy-4-(pyridin-2-ylmethoxy)phenyl]phenyl]phenyl] methanesulfonate?
[4-[2,5-dimethoxy-3-methylsulfonyloxy-4-[3-methylsulfonyloxy-4-(pyridin-2-ylmethoxy)phenyl]phenyl]phenyl] methanesulfonate has a molecular weight of 679.75 g/mol, XLogP of 4.03, 13 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2,5-dimethoxy-3-methylsulfonyloxy-4-[3-methylsulfonyloxy-4-(pyridin-2-ylmethoxy)phenyl]phenyl]phenyl] methanesulfonate is sourced from PubChem (CID 23538510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).