[(E)-1-(4-chlorophenyl)-2-(trifluoromethylsulfanyl)prop-1-enyl] trifluoromethanesulfonate

C11H7ClF6O3S2 — CID 132551156

IUPAC[(E)-1-(4-chlorophenyl)-2-(trifluoromethylsulfanyl)prop-1-enyl] trifluoromethanesulfonate
SMILESC/C(SC(F)(F)F)=C(\OS(=O)(=O)C(F)(F)F)c1ccc(Cl)cc1
InChIInChI=1S/C11H7ClF6O3S2/c1-6(22-10(13,14)15)9(7-2-4-8(12)5-3-7)21-23(19,20)11(16,17)18/h2-5H,1H3/b9-6+
InChIKeyBEMXDSAAFHNWNL-RMKNXTFCSA-N
MW400.75 g/mol
LogP5.15
Rot. Bonds4

About [(E)-1-(4-chlorophenyl)-2-(trifluoromethylsulfanyl)prop-1-enyl] trifluoromethanesulfonate

[(E)-1-(4-chlorophenyl)-2-(trifluoromethylsulfanyl)prop-1-enyl] trifluoromethanesulfonate (PubChem CID 132551156) has the molecular formula C11H7ClF6O3S2 and a molecular weight of 400.75 g/mol. Its IUPAC name is [(E)-1-(4-chlorophenyl)-2-(trifluoromethylsulfanyl)prop-1-enyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[(E)-1-(4-chlorophenyl)-2-(trifluoromethylsulfanyl)prop-1-enyl] trifluoromethanesulfonate
PubChem CID132551156
Molecular FormulaC11H7ClF6O3S2
Molecular Weight400.75 g/mol
Exact Mass399.94
IUPAC Name[(E)-1-(4-chlorophenyl)-2-(trifluoromethylsulfanyl)prop-1-enyl] trifluoromethanesulfonate
SMILESC/C(SC(F)(F)F)=C(\OS(=O)(=O)C(F)(F)F)c1ccc(Cl)cc1
InChIInChI=1S/C11H7ClF6O3S2/c1-6(22-10(13,14)15)9(7-2-4-8(12)5-3-7)21-23(19,20)11(16,17)18/h2-5H,1H3/b9-6+
InChIKeyBEMXDSAAFHNWNL-RMKNXTFCSA-N
XLogP5.15
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.75
LogP ≤ 55.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'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 [(E)-1-(4-chlorophenyl)-2-(trifluoromethylsulfanyl)prop-1-enyl] trifluoromethanesulfonate?
The IUPAC name of [(E)-1-(4-chlorophenyl)-2-(trifluoromethylsulfanyl)prop-1-enyl] trifluoromethanesulfonate (CID 132551156) is [(E)-1-(4-chlorophenyl)-2-(trifluoromethylsulfanyl)prop-1-enyl] trifluoromethanesulfonate.
What is the SMILES notation for [(E)-1-(4-chlorophenyl)-2-(trifluoromethylsulfanyl)prop-1-enyl] trifluoromethanesulfonate?
The canonical SMILES for [(E)-1-(4-chlorophenyl)-2-(trifluoromethylsulfanyl)prop-1-enyl] trifluoromethanesulfonate is C/C(SC(F)(F)F)=C(\OS(=O)(=O)C(F)(F)F)c1ccc(Cl)cc1.
What is the InChIKey of [(E)-1-(4-chlorophenyl)-2-(trifluoromethylsulfanyl)prop-1-enyl] trifluoromethanesulfonate?
The InChIKey is BEMXDSAAFHNWNL-RMKNXTFCSA-N. The full InChI is InChI=1S/C11H7ClF6O3S2/c1-6(22-10(13,14)15)9(7-2-4-8(12)5-3-7)21-23(19,20)11(16,17)18/h2-5H,1H3/b9-6+.
What are the key properties of [(E)-1-(4-chlorophenyl)-2-(trifluoromethylsulfanyl)prop-1-enyl] trifluoromethanesulfonate?
[(E)-1-(4-chlorophenyl)-2-(trifluoromethylsulfanyl)prop-1-enyl] trifluoromethanesulfonate has a molecular weight of 400.75 g/mol, XLogP of 5.15, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-1-(4-chlorophenyl)-2-(trifluoromethylsulfanyl)prop-1-enyl] trifluoromethanesulfonate is sourced from PubChem (CID 132551156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).