[(E)-1,1,1-trifluoro-4-oxo-4-phenylbut-2-en-2-yl] 4-methylsulfanylbenzoate

C18H13F3O3S — CID 6438882

IUPAC[(E)-1,1,1-trifluoro-4-oxo-4-phenylbut-2-en-2-yl] 4-methylsulfanylbenzoate
SMILESCSc1ccc(C(=O)O/C(=C/C(=O)c2ccccc2)C(F)(F)F)cc1
InChIInChI=1S/C18H13F3O3S/c1-25-14-9-7-13(8-10-14)17(23)24-16(18(19,20)21)11-15(22)12-5-3-2-4-6-12/h2-11H,1H3/b16-11+
InChIKeyFYOXXDMISXLCKD-LFIBNONCSA-N
MW366.36 g/mol
LogP4.89
Rot. Bonds5

About [(E)-1,1,1-trifluoro-4-oxo-4-phenylbut-2-en-2-yl] 4-methylsulfanylbenzoate

[(E)-1,1,1-trifluoro-4-oxo-4-phenylbut-2-en-2-yl] 4-methylsulfanylbenzoate (PubChem CID 6438882) has the molecular formula C18H13F3O3S and a molecular weight of 366.36 g/mol. Its IUPAC name is [(E)-1,1,1-trifluoro-4-oxo-4-phenylbut-2-en-2-yl] 4-methylsulfanylbenzoate.

Molecular Properties

Compound Name[(E)-1,1,1-trifluoro-4-oxo-4-phenylbut-2-en-2-yl] 4-methylsulfanylbenzoate
PubChem CID6438882
Molecular FormulaC18H13F3O3S
Molecular Weight366.36 g/mol
Exact Mass366.05
IUPAC Name[(E)-1,1,1-trifluoro-4-oxo-4-phenylbut-2-en-2-yl] 4-methylsulfanylbenzoate
SMILESCSc1ccc(C(=O)O/C(=C/C(=O)c2ccccc2)C(F)(F)F)cc1
InChIInChI=1S/C18H13F3O3S/c1-25-14-9-7-13(8-10-14)17(23)24-16(18(19,20)21)11-15(22)12-5-3-2-4-6-12/h2-11H,1H3/b16-11+
InChIKeyFYOXXDMISXLCKD-LFIBNONCSA-N
XLogP4.89
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.36
LogP ≤ 54.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(E)-1,1,1-trifluoro-4-oxo-4-phenylbut-2-en-2-yl] 4-methylsulfanylbenzoate?
The IUPAC name of [(E)-1,1,1-trifluoro-4-oxo-4-phenylbut-2-en-2-yl] 4-methylsulfanylbenzoate (CID 6438882) is [(E)-1,1,1-trifluoro-4-oxo-4-phenylbut-2-en-2-yl] 4-methylsulfanylbenzoate.
What is the SMILES notation for [(E)-1,1,1-trifluoro-4-oxo-4-phenylbut-2-en-2-yl] 4-methylsulfanylbenzoate?
The canonical SMILES for [(E)-1,1,1-trifluoro-4-oxo-4-phenylbut-2-en-2-yl] 4-methylsulfanylbenzoate is CSc1ccc(C(=O)O/C(=C/C(=O)c2ccccc2)C(F)(F)F)cc1.
What is the InChIKey of [(E)-1,1,1-trifluoro-4-oxo-4-phenylbut-2-en-2-yl] 4-methylsulfanylbenzoate?
The InChIKey is FYOXXDMISXLCKD-LFIBNONCSA-N. The full InChI is InChI=1S/C18H13F3O3S/c1-25-14-9-7-13(8-10-14)17(23)24-16(18(19,20)21)11-15(22)12-5-3-2-4-6-12/h2-11H,1H3/b16-11+.
What are the key properties of [(E)-1,1,1-trifluoro-4-oxo-4-phenylbut-2-en-2-yl] 4-methylsulfanylbenzoate?
[(E)-1,1,1-trifluoro-4-oxo-4-phenylbut-2-en-2-yl] 4-methylsulfanylbenzoate has a molecular weight of 366.36 g/mol, XLogP of 4.89, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-1,1,1-trifluoro-4-oxo-4-phenylbut-2-en-2-yl] 4-methylsulfanylbenzoate is sourced from PubChem (CID 6438882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).