About [(Z)-3-(4-ethylsulfanylphenyl)-3,3-difluoro-1-[4-(trifluoromethyl)phenyl]prop-1-en-2-yl] 4-methylbenzenesulfonate
[(Z)-3-(4-ethylsulfanylphenyl)-3,3-difluoro-1-[4-(trifluoromethyl)phenyl]prop-1-en-2-yl] 4-methylbenzenesulfonate (PubChem CID 132564565) has the molecular formula C25H21F5O3S2
and a molecular weight of 528.56 g/mol. Its IUPAC name is [(Z)-3-(4-ethylsulfanylphenyl)-3,3-difluoro-1-[4-(trifluoromethyl)phenyl]prop-1-en-2-yl] 4-methylbenzenesulfonate.
Molecular Properties
| Compound Name | [(Z)-3-(4-ethylsulfanylphenyl)-3,3-difluoro-1-[4-(trifluoromethyl)phenyl]prop-1-en-2-yl] 4-methylbenzenesulfonate |
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| PubChem CID | 132564565 |
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| Molecular Formula | C25H21F5O3S2 |
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| Molecular Weight | 528.56 g/mol |
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| Exact Mass | 528.09 |
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| IUPAC Name | [(Z)-3-(4-ethylsulfanylphenyl)-3,3-difluoro-1-[4-(trifluoromethyl)phenyl]prop-1-en-2-yl] 4-methylbenzenesulfonate |
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| SMILES | CCSc1ccc(C(F)(F)/C(=C/c2ccc(C(F)(F)F)cc2)OS(=O)(=O)c2ccc(C)cc2)cc1 |
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| InChI | InChI=1S/C25H21F5O3S2/c1-3-34-21-12-10-19(11-13-21)24(26,27)23(16-18-6-8-20(9-7-18)25(28,29)30)33-35(31,32)22-14-4-17(2)5-15-22/h4-16H,3H2,1-2H3/b23-16- |
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| InChIKey | UMYCRLBXYQTTES-KQWNVCNZSA-N |
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| XLogP | 7.66 |
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| TPSA | 43.37 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 4 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 35 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 528.56 |
| LogP ≤ 5 | 7.66 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 4 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of [(Z)-3-(4-ethylsulfanylphenyl)-3,3-difluoro-1-[4-(trifluoromethyl)phenyl]prop-1-en-2-yl] 4-methylbenzenesulfonate?
The IUPAC name of [(Z)-3-(4-ethylsulfanylphenyl)-3,3-difluoro-1-[4-(trifluoromethyl)phenyl]prop-1-en-2-yl] 4-methylbenzenesulfonate (CID 132564565) is [(Z)-3-(4-ethylsulfanylphenyl)-3,3-difluoro-1-[4-(trifluoromethyl)phenyl]prop-1-en-2-yl] 4-methylbenzenesulfonate.
What is the SMILES notation for [(Z)-3-(4-ethylsulfanylphenyl)-3,3-difluoro-1-[4-(trifluoromethyl)phenyl]prop-1-en-2-yl] 4-methylbenzenesulfonate?
The canonical SMILES for [(Z)-3-(4-ethylsulfanylphenyl)-3,3-difluoro-1-[4-(trifluoromethyl)phenyl]prop-1-en-2-yl] 4-methylbenzenesulfonate is CCSc1ccc(C(F)(F)/C(=C/c2ccc(C(F)(F)F)cc2)OS(=O)(=O)c2ccc(C)cc2)cc1.
What is the InChIKey of [(Z)-3-(4-ethylsulfanylphenyl)-3,3-difluoro-1-[4-(trifluoromethyl)phenyl]prop-1-en-2-yl] 4-methylbenzenesulfonate?
The InChIKey is UMYCRLBXYQTTES-KQWNVCNZSA-N. The full InChI is InChI=1S/C25H21F5O3S2/c1-3-34-21-12-10-19(11-13-21)24(26,27)23(16-18-6-8-20(9-7-18)25(28,29)30)33-35(31,32)22-14-4-17(2)5-15-22/h4-16H,3H2,1-2H3/b23-16-.
What are the key properties of [(Z)-3-(4-ethylsulfanylphenyl)-3,3-difluoro-1-[4-(trifluoromethyl)phenyl]prop-1-en-2-yl] 4-methylbenzenesulfonate?
[(Z)-3-(4-ethylsulfanylphenyl)-3,3-difluoro-1-[4-(trifluoromethyl)phenyl]prop-1-en-2-yl] 4-methylbenzenesulfonate has a molecular weight of 528.56 g/mol, XLogP of 7.66, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-3-(4-ethylsulfanylphenyl)-3,3-difluoro-1-[4-(trifluoromethyl)phenyl]prop-1-en-2-yl] 4-methylbenzenesulfonate is sourced from PubChem (CID 132564565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).