About trifluoromethyl N-[4-[2,5-dimethoxy-3-methylsulfonyloxy-4-(3-methylsulfonyloxy-4-phenylmethoxyphenyl)phenyl]-2-fluorophenyl]methanimidate
trifluoromethyl N-[4-[2,5-dimethoxy-3-methylsulfonyloxy-4-(3-methylsulfonyloxy-4-phenylmethoxyphenyl)phenyl]-2-fluorophenyl]methanimidate (PubChem CID 23539432) has the molecular formula C31H27F4NO10S2
and a molecular weight of 713.68 g/mol. Its IUPAC name is trifluoromethyl N-[4-[2,5-dimethoxy-3-methylsulfonyloxy-4-(3-methylsulfonyloxy-4-phenylmethoxyphenyl)phenyl]-2-fluorophenyl]methanimidate.
Molecular Properties
| Compound Name | trifluoromethyl N-[4-[2,5-dimethoxy-3-methylsulfonyloxy-4-(3-methylsulfonyloxy-4-phenylmethoxyphenyl)phenyl]-2-fluorophenyl]methanimidate |
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| PubChem CID | 23539432 |
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| Molecular Formula | C31H27F4NO10S2 |
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| Molecular Weight | 713.68 g/mol |
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| Exact Mass | 713.10 |
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| IUPAC Name | trifluoromethyl N-[4-[2,5-dimethoxy-3-methylsulfonyloxy-4-(3-methylsulfonyloxy-4-phenylmethoxyphenyl)phenyl]-2-fluorophenyl]methanimidate |
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| SMILES | COc1cc(-c2ccc(/N=C/OC(F)(F)F)c(F)c2)c(OC)c(OS(C)(=O)=O)c1-c1ccc(OCc2ccccc2)c(OS(C)(=O)=O)c1 |
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| InChI | InChI=1S/C31H27F4NO10S2/c1-41-27-16-22(20-10-12-24(23(32)14-20)36-18-44-31(33,34)35)29(42-2)30(46-48(4,39)40)28(27)21-11-13-25(26(15-21)45-47(3,37)38)43-17-19-8-6-5-7-9-19/h5-16,18H,17H2,1-4H3/b36-18+ |
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| InChIKey | KTNCTGVDSHIAMB-IZYHBKOJSA-N |
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| XLogP | 6.63 |
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| TPSA | 136.02 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 11 |
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| Rotatable Bonds | 13 |
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| Heavy Atoms | 48 |
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| Complexity | — |
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Lipinski Rule of Five
3 violations
| Rule | Value |
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| MW ≤ 500 | 713.68 |
| LogP ≤ 5 | 6.63 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 11 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of trifluoromethyl N-[4-[2,5-dimethoxy-3-methylsulfonyloxy-4-(3-methylsulfonyloxy-4-phenylmethoxyphenyl)phenyl]-2-fluorophenyl]methanimidate?
The IUPAC name of trifluoromethyl N-[4-[2,5-dimethoxy-3-methylsulfonyloxy-4-(3-methylsulfonyloxy-4-phenylmethoxyphenyl)phenyl]-2-fluorophenyl]methanimidate (CID 23539432) is trifluoromethyl N-[4-[2,5-dimethoxy-3-methylsulfonyloxy-4-(3-methylsulfonyloxy-4-phenylmethoxyphenyl)phenyl]-2-fluorophenyl]methanimidate.
What is the SMILES notation for trifluoromethyl N-[4-[2,5-dimethoxy-3-methylsulfonyloxy-4-(3-methylsulfonyloxy-4-phenylmethoxyphenyl)phenyl]-2-fluorophenyl]methanimidate?
The canonical SMILES for trifluoromethyl N-[4-[2,5-dimethoxy-3-methylsulfonyloxy-4-(3-methylsulfonyloxy-4-phenylmethoxyphenyl)phenyl]-2-fluorophenyl]methanimidate is COc1cc(-c2ccc(/N=C/OC(F)(F)F)c(F)c2)c(OC)c(OS(C)(=O)=O)c1-c1ccc(OCc2ccccc2)c(OS(C)(=O)=O)c1.
What is the InChIKey of trifluoromethyl N-[4-[2,5-dimethoxy-3-methylsulfonyloxy-4-(3-methylsulfonyloxy-4-phenylmethoxyphenyl)phenyl]-2-fluorophenyl]methanimidate?
The InChIKey is KTNCTGVDSHIAMB-IZYHBKOJSA-N. The full InChI is InChI=1S/C31H27F4NO10S2/c1-41-27-16-22(20-10-12-24(23(32)14-20)36-18-44-31(33,34)35)29(42-2)30(46-48(4,39)40)28(27)21-11-13-25(26(15-21)45-47(3,37)38)43-17-19-8-6-5-7-9-19/h5-16,18H,17H2,1-4H3/b36-18+.
What are the key properties of trifluoromethyl N-[4-[2,5-dimethoxy-3-methylsulfonyloxy-4-(3-methylsulfonyloxy-4-phenylmethoxyphenyl)phenyl]-2-fluorophenyl]methanimidate?
trifluoromethyl N-[4-[2,5-dimethoxy-3-methylsulfonyloxy-4-(3-methylsulfonyloxy-4-phenylmethoxyphenyl)phenyl]-2-fluorophenyl]methanimidate has a molecular weight of 713.68 g/mol, XLogP of 6.63, 13 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for trifluoromethyl N-[4-[2,5-dimethoxy-3-methylsulfonyloxy-4-(3-methylsulfonyloxy-4-phenylmethoxyphenyl)phenyl]-2-fluorophenyl]methanimidate is sourced from PubChem (CID 23539432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).