About [2-[4-methyl-2-[2-(4-methylphenyl)sulfonyloxyphenyl]-3-(trifluoromethyl)phenyl]phenyl] 4-methylbenzenesulfonate
[2-[4-methyl-2-[2-(4-methylphenyl)sulfonyloxyphenyl]-3-(trifluoromethyl)phenyl]phenyl] 4-methylbenzenesulfonate (PubChem CID 87584006) has the molecular formula C34H27F3O6S2
and a molecular weight of 652.71 g/mol. Its IUPAC name is [2-[4-methyl-2-[2-(4-methylphenyl)sulfonyloxyphenyl]-3-(trifluoromethyl)phenyl]phenyl] 4-methylbenzenesulfonate.
Molecular Properties
| Compound Name | [2-[4-methyl-2-[2-(4-methylphenyl)sulfonyloxyphenyl]-3-(trifluoromethyl)phenyl]phenyl] 4-methylbenzenesulfonate |
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| PubChem CID | 87584006 |
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| Molecular Formula | C34H27F3O6S2 |
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| Molecular Weight | 652.71 g/mol |
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| Exact Mass | 652.12 |
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| IUPAC Name | [2-[4-methyl-2-[2-(4-methylphenyl)sulfonyloxyphenyl]-3-(trifluoromethyl)phenyl]phenyl] 4-methylbenzenesulfonate |
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| SMILES | Cc1ccc(S(=O)(=O)Oc2ccccc2-c2ccc(C)c(C(F)(F)F)c2-c2ccccc2OS(=O)(=O)c2ccc(C)cc2)cc1 |
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| InChI | InChI=1S/C34H27F3O6S2/c1-22-12-17-25(18-13-22)44(38,39)42-30-10-6-4-8-27(30)28-21-16-24(3)33(34(35,36)37)32(28)29-9-5-7-11-31(29)43-45(40,41)26-19-14-23(2)15-20-26/h4-21H,1-3H3 |
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| InChIKey | DQWVMXDXCRUPCY-UHFFFAOYSA-N |
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| XLogP | 8.50 |
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| TPSA | 86.74 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 45 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
|---|
| MW ≤ 500 | 652.71 |
| LogP ≤ 5 | 8.50 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 6 |
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 [2-[4-methyl-2-[2-(4-methylphenyl)sulfonyloxyphenyl]-3-(trifluoromethyl)phenyl]phenyl] 4-methylbenzenesulfonate?
The IUPAC name of [2-[4-methyl-2-[2-(4-methylphenyl)sulfonyloxyphenyl]-3-(trifluoromethyl)phenyl]phenyl] 4-methylbenzenesulfonate (CID 87584006) is [2-[4-methyl-2-[2-(4-methylphenyl)sulfonyloxyphenyl]-3-(trifluoromethyl)phenyl]phenyl] 4-methylbenzenesulfonate.
What is the SMILES notation for [2-[4-methyl-2-[2-(4-methylphenyl)sulfonyloxyphenyl]-3-(trifluoromethyl)phenyl]phenyl] 4-methylbenzenesulfonate?
The canonical SMILES for [2-[4-methyl-2-[2-(4-methylphenyl)sulfonyloxyphenyl]-3-(trifluoromethyl)phenyl]phenyl] 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)Oc2ccccc2-c2ccc(C)c(C(F)(F)F)c2-c2ccccc2OS(=O)(=O)c2ccc(C)cc2)cc1.
What is the InChIKey of [2-[4-methyl-2-[2-(4-methylphenyl)sulfonyloxyphenyl]-3-(trifluoromethyl)phenyl]phenyl] 4-methylbenzenesulfonate?
The InChIKey is DQWVMXDXCRUPCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H27F3O6S2/c1-22-12-17-25(18-13-22)44(38,39)42-30-10-6-4-8-27(30)28-21-16-24(3)33(34(35,36)37)32(28)29-9-5-7-11-31(29)43-45(40,41)26-19-14-23(2)15-20-26/h4-21H,1-3H3.
What are the key properties of [2-[4-methyl-2-[2-(4-methylphenyl)sulfonyloxyphenyl]-3-(trifluoromethyl)phenyl]phenyl] 4-methylbenzenesulfonate?
[2-[4-methyl-2-[2-(4-methylphenyl)sulfonyloxyphenyl]-3-(trifluoromethyl)phenyl]phenyl] 4-methylbenzenesulfonate has a molecular weight of 652.71 g/mol, XLogP of 8.50, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-methyl-2-[2-(4-methylphenyl)sulfonyloxyphenyl]-3-(trifluoromethyl)phenyl]phenyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 87584006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).