About [4-[4-chloro-2-(3-fluoro-4-methylsulfonylphenyl)-5-(trifluoromethyl)pyrazol-3-yl]-2-methylphenyl] trifluoromethanesulfonate
[4-[4-chloro-2-(3-fluoro-4-methylsulfonylphenyl)-5-(trifluoromethyl)pyrazol-3-yl]-2-methylphenyl] trifluoromethanesulfonate (PubChem CID 22316650) has the molecular formula C19H12ClF7N2O5S2
and a molecular weight of 580.89 g/mol. Its IUPAC name is [4-[4-chloro-2-(3-fluoro-4-methylsulfonylphenyl)-5-(trifluoromethyl)pyrazol-3-yl]-2-methylphenyl] trifluoromethanesulfonate.
Molecular Properties
| Compound Name | [4-[4-chloro-2-(3-fluoro-4-methylsulfonylphenyl)-5-(trifluoromethyl)pyrazol-3-yl]-2-methylphenyl] trifluoromethanesulfonate |
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| PubChem CID | 22316650 |
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| Molecular Formula | C19H12ClF7N2O5S2 |
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| Molecular Weight | 580.89 g/mol |
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| Exact Mass | 579.98 |
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| IUPAC Name | [4-[4-chloro-2-(3-fluoro-4-methylsulfonylphenyl)-5-(trifluoromethyl)pyrazol-3-yl]-2-methylphenyl] trifluoromethanesulfonate |
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| SMILES | Cc1cc(-c2c(Cl)c(C(F)(F)F)nn2-c2ccc(S(C)(=O)=O)c(F)c2)ccc1OS(=O)(=O)C(F)(F)F |
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| InChI | InChI=1S/C19H12ClF7N2O5S2/c1-9-7-10(3-5-13(9)34-36(32,33)19(25,26)27)16-15(20)17(18(22,23)24)28-29(16)11-4-6-14(12(21)8-11)35(2,30)31/h3-8H,1-2H3 |
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| InChIKey | FMMAFDFRLGBXHD-UHFFFAOYSA-N |
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| XLogP | 5.29 |
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| TPSA | 95.33 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 5 |
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| Heavy Atoms | 36 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 580.89 |
| LogP ≤ 5 | 5.29 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of [4-[4-chloro-2-(3-fluoro-4-methylsulfonylphenyl)-5-(trifluoromethyl)pyrazol-3-yl]-2-methylphenyl] trifluoromethanesulfonate?
The IUPAC name of [4-[4-chloro-2-(3-fluoro-4-methylsulfonylphenyl)-5-(trifluoromethyl)pyrazol-3-yl]-2-methylphenyl] trifluoromethanesulfonate (CID 22316650) is [4-[4-chloro-2-(3-fluoro-4-methylsulfonylphenyl)-5-(trifluoromethyl)pyrazol-3-yl]-2-methylphenyl] trifluoromethanesulfonate.
What is the SMILES notation for [4-[4-chloro-2-(3-fluoro-4-methylsulfonylphenyl)-5-(trifluoromethyl)pyrazol-3-yl]-2-methylphenyl] trifluoromethanesulfonate?
The canonical SMILES for [4-[4-chloro-2-(3-fluoro-4-methylsulfonylphenyl)-5-(trifluoromethyl)pyrazol-3-yl]-2-methylphenyl] trifluoromethanesulfonate is Cc1cc(-c2c(Cl)c(C(F)(F)F)nn2-c2ccc(S(C)(=O)=O)c(F)c2)ccc1OS(=O)(=O)C(F)(F)F.
What is the InChIKey of [4-[4-chloro-2-(3-fluoro-4-methylsulfonylphenyl)-5-(trifluoromethyl)pyrazol-3-yl]-2-methylphenyl] trifluoromethanesulfonate?
The InChIKey is FMMAFDFRLGBXHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12ClF7N2O5S2/c1-9-7-10(3-5-13(9)34-36(32,33)19(25,26)27)16-15(20)17(18(22,23)24)28-29(16)11-4-6-14(12(21)8-11)35(2,30)31/h3-8H,1-2H3.
What are the key properties of [4-[4-chloro-2-(3-fluoro-4-methylsulfonylphenyl)-5-(trifluoromethyl)pyrazol-3-yl]-2-methylphenyl] trifluoromethanesulfonate?
[4-[4-chloro-2-(3-fluoro-4-methylsulfonylphenyl)-5-(trifluoromethyl)pyrazol-3-yl]-2-methylphenyl] trifluoromethanesulfonate has a molecular weight of 580.89 g/mol, XLogP of 5.29, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-chloro-2-(3-fluoro-4-methylsulfonylphenyl)-5-(trifluoromethyl)pyrazol-3-yl]-2-methylphenyl] trifluoromethanesulfonate is sourced from PubChem (CID 22316650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).