About [4-[2,5-dimethoxy-4-[4-[(4-methylphenyl)methoxy]-3-(trifluoromethyl)phenyl]-3-methylsulfonyloxyphenyl]phenyl] methanesulfonate
[4-[2,5-dimethoxy-4-[4-[(4-methylphenyl)methoxy]-3-(trifluoromethyl)phenyl]-3-methylsulfonyloxyphenyl]phenyl] methanesulfonate (PubChem CID 23538253) has the molecular formula C31H29F3O9S2
and a molecular weight of 666.69 g/mol. Its IUPAC name is [4-[2,5-dimethoxy-4-[4-[(4-methylphenyl)methoxy]-3-(trifluoromethyl)phenyl]-3-methylsulfonyloxyphenyl]phenyl] methanesulfonate.
Molecular Properties
| Compound Name | [4-[2,5-dimethoxy-4-[4-[(4-methylphenyl)methoxy]-3-(trifluoromethyl)phenyl]-3-methylsulfonyloxyphenyl]phenyl] methanesulfonate |
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| PubChem CID | 23538253 |
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| Molecular Formula | C31H29F3O9S2 |
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| Molecular Weight | 666.69 g/mol |
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| Exact Mass | 666.12 |
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| IUPAC Name | [4-[2,5-dimethoxy-4-[4-[(4-methylphenyl)methoxy]-3-(trifluoromethyl)phenyl]-3-methylsulfonyloxyphenyl]phenyl] methanesulfonate |
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| SMILES | COc1cc(-c2ccc(OS(C)(=O)=O)cc2)c(OC)c(OS(C)(=O)=O)c1-c1ccc(OCc2ccc(C)cc2)c(C(F)(F)F)c1 |
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| InChI | InChI=1S/C31H29F3O9S2/c1-19-6-8-20(9-7-19)18-41-26-15-12-22(16-25(26)31(32,33)34)28-27(39-2)17-24(29(40-3)30(28)43-45(5,37)38)21-10-13-23(14-11-21)42-44(4,35)36/h6-17H,18H2,1-5H3 |
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| InChIKey | LBARVRVZGZSXEV-UHFFFAOYSA-N |
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| XLogP | 6.62 |
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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 | 11 |
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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 | 666.69 |
| LogP ≤ 5 | 6.62 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 9 |
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-4-[4-[(4-methylphenyl)methoxy]-3-(trifluoromethyl)phenyl]-3-methylsulfonyloxyphenyl]phenyl] methanesulfonate?
The IUPAC name of [4-[2,5-dimethoxy-4-[4-[(4-methylphenyl)methoxy]-3-(trifluoromethyl)phenyl]-3-methylsulfonyloxyphenyl]phenyl] methanesulfonate (CID 23538253) is [4-[2,5-dimethoxy-4-[4-[(4-methylphenyl)methoxy]-3-(trifluoromethyl)phenyl]-3-methylsulfonyloxyphenyl]phenyl] methanesulfonate.
What is the SMILES notation for [4-[2,5-dimethoxy-4-[4-[(4-methylphenyl)methoxy]-3-(trifluoromethyl)phenyl]-3-methylsulfonyloxyphenyl]phenyl] methanesulfonate?
The canonical SMILES for [4-[2,5-dimethoxy-4-[4-[(4-methylphenyl)methoxy]-3-(trifluoromethyl)phenyl]-3-methylsulfonyloxyphenyl]phenyl] methanesulfonate is COc1cc(-c2ccc(OS(C)(=O)=O)cc2)c(OC)c(OS(C)(=O)=O)c1-c1ccc(OCc2ccc(C)cc2)c(C(F)(F)F)c1.
What is the InChIKey of [4-[2,5-dimethoxy-4-[4-[(4-methylphenyl)methoxy]-3-(trifluoromethyl)phenyl]-3-methylsulfonyloxyphenyl]phenyl] methanesulfonate?
The InChIKey is LBARVRVZGZSXEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29F3O9S2/c1-19-6-8-20(9-7-19)18-41-26-15-12-22(16-25(26)31(32,33)34)28-27(39-2)17-24(29(40-3)30(28)43-45(5,37)38)21-10-13-23(14-11-21)42-44(4,35)36/h6-17H,18H2,1-5H3.
What are the key properties of [4-[2,5-dimethoxy-4-[4-[(4-methylphenyl)methoxy]-3-(trifluoromethyl)phenyl]-3-methylsulfonyloxyphenyl]phenyl] methanesulfonate?
[4-[2,5-dimethoxy-4-[4-[(4-methylphenyl)methoxy]-3-(trifluoromethyl)phenyl]-3-methylsulfonyloxyphenyl]phenyl] methanesulfonate has a molecular weight of 666.69 g/mol, XLogP of 6.62, 11 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-[4-[(4-methylphenyl)methoxy]-3-(trifluoromethyl)phenyl]-3-methylsulfonyloxyphenyl]phenyl] methanesulfonate is sourced from PubChem (CID 23538253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).