About [4-[2,5-dimethoxy-3-methylsulfonyloxy-4-[3-methylsulfonyloxy-4-(2-pyridin-2-ylethoxy)phenyl]phenyl]phenyl] methanesulfonate
[4-[2,5-dimethoxy-3-methylsulfonyloxy-4-[3-methylsulfonyloxy-4-(2-pyridin-2-ylethoxy)phenyl]phenyl]phenyl] methanesulfonate (PubChem CID 23538314) has the molecular formula C30H31NO12S3
and a molecular weight of 693.77 g/mol. Its IUPAC name is [4-[2,5-dimethoxy-3-methylsulfonyloxy-4-[3-methylsulfonyloxy-4-(2-pyridin-2-ylethoxy)phenyl]phenyl]phenyl] methanesulfonate.
Molecular Properties
| Compound Name | [4-[2,5-dimethoxy-3-methylsulfonyloxy-4-[3-methylsulfonyloxy-4-(2-pyridin-2-ylethoxy)phenyl]phenyl]phenyl] methanesulfonate |
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| PubChem CID | 23538314 |
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| Molecular Formula | C30H31NO12S3 |
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| Molecular Weight | 693.77 g/mol |
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| Exact Mass | 693.10 |
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| IUPAC Name | [4-[2,5-dimethoxy-3-methylsulfonyloxy-4-[3-methylsulfonyloxy-4-(2-pyridin-2-ylethoxy)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(OCCc2ccccn2)c(OS(C)(=O)=O)c1 |
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| InChI | InChI=1S/C30H31NO12S3/c1-38-27-19-24(20-9-12-23(13-10-20)41-44(3,32)33)29(39-2)30(43-46(5,36)37)28(27)21-11-14-25(26(18-21)42-45(4,34)35)40-17-15-22-8-6-7-16-31-22/h6-14,16,18-19H,15,17H2,1-5H3 |
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| InChIKey | QXQGNENCGLPOAJ-UHFFFAOYSA-N |
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| XLogP | 4.07 |
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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 | 14 |
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| Heavy Atoms | 46 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 693.77 |
| LogP ≤ 5 | 4.07 |
| 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-(2-pyridin-2-ylethoxy)phenyl]phenyl]phenyl] methanesulfonate?
The IUPAC name of [4-[2,5-dimethoxy-3-methylsulfonyloxy-4-[3-methylsulfonyloxy-4-(2-pyridin-2-ylethoxy)phenyl]phenyl]phenyl] methanesulfonate (CID 23538314) is [4-[2,5-dimethoxy-3-methylsulfonyloxy-4-[3-methylsulfonyloxy-4-(2-pyridin-2-ylethoxy)phenyl]phenyl]phenyl] methanesulfonate.
What is the SMILES notation for [4-[2,5-dimethoxy-3-methylsulfonyloxy-4-[3-methylsulfonyloxy-4-(2-pyridin-2-ylethoxy)phenyl]phenyl]phenyl] methanesulfonate?
The canonical SMILES for [4-[2,5-dimethoxy-3-methylsulfonyloxy-4-[3-methylsulfonyloxy-4-(2-pyridin-2-ylethoxy)phenyl]phenyl]phenyl] methanesulfonate is COc1cc(-c2ccc(OS(C)(=O)=O)cc2)c(OC)c(OS(C)(=O)=O)c1-c1ccc(OCCc2ccccn2)c(OS(C)(=O)=O)c1.
What is the InChIKey of [4-[2,5-dimethoxy-3-methylsulfonyloxy-4-[3-methylsulfonyloxy-4-(2-pyridin-2-ylethoxy)phenyl]phenyl]phenyl] methanesulfonate?
The InChIKey is QXQGNENCGLPOAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31NO12S3/c1-38-27-19-24(20-9-12-23(13-10-20)41-44(3,32)33)29(39-2)30(43-46(5,36)37)28(27)21-11-14-25(26(18-21)42-45(4,34)35)40-17-15-22-8-6-7-16-31-22/h6-14,16,18-19H,15,17H2,1-5H3.
What are the key properties of [4-[2,5-dimethoxy-3-methylsulfonyloxy-4-[3-methylsulfonyloxy-4-(2-pyridin-2-ylethoxy)phenyl]phenyl]phenyl] methanesulfonate?
[4-[2,5-dimethoxy-3-methylsulfonyloxy-4-[3-methylsulfonyloxy-4-(2-pyridin-2-ylethoxy)phenyl]phenyl]phenyl] methanesulfonate has a molecular weight of 693.77 g/mol, XLogP of 4.07, 14 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-(2-pyridin-2-ylethoxy)phenyl]phenyl]phenyl] methanesulfonate is sourced from PubChem (CID 23538314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).