[(E)-1-phenyl-2-(trifluoromethylsulfonyl)ethenyl] benzoate

C16H11F3O4S — CID 59782615

IUPAC[(E)-1-phenyl-2-(trifluoromethylsulfonyl)ethenyl] benzoate
SMILESO=C(O/C(=C/S(=O)(=O)C(F)(F)F)c1ccccc1)c1ccccc1
InChIInChI=1S/C16H11F3O4S/c17-16(18,19)24(21,22)11-14(12-7-3-1-4-8-12)23-15(20)13-9-5-2-6-10-13/h1-11H/b14-11+
InChIKeyXULGUJNAUZXSKB-SDNWHVSQSA-N
MW356.32 g/mol
LogP3.78
Rot. Bonds4

About [(E)-1-phenyl-2-(trifluoromethylsulfonyl)ethenyl] benzoate

[(E)-1-phenyl-2-(trifluoromethylsulfonyl)ethenyl] benzoate (PubChem CID 59782615) has the molecular formula C16H11F3O4S and a molecular weight of 356.32 g/mol. Its IUPAC name is [(E)-1-phenyl-2-(trifluoromethylsulfonyl)ethenyl] benzoate.

Molecular Properties

Compound Name[(E)-1-phenyl-2-(trifluoromethylsulfonyl)ethenyl] benzoate
PubChem CID59782615
Molecular FormulaC16H11F3O4S
Molecular Weight356.32 g/mol
Exact Mass356.03
IUPAC Name[(E)-1-phenyl-2-(trifluoromethylsulfonyl)ethenyl] benzoate
SMILESO=C(O/C(=C/S(=O)(=O)C(F)(F)F)c1ccccc1)c1ccccc1
InChIInChI=1S/C16H11F3O4S/c17-16(18,19)24(21,22)11-14(12-7-3-1-4-8-12)23-15(20)13-9-5-2-6-10-13/h1-11H/b14-11+
InChIKeyXULGUJNAUZXSKB-SDNWHVSQSA-N
XLogP3.78
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.32
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [(E)-1-phenyl-2-(trifluoromethylsulfonyl)ethenyl] benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(E)-1-phenyl-2-(trifluoromethylsulfonyl)ethenyl] benzoate?
The IUPAC name of [(E)-1-phenyl-2-(trifluoromethylsulfonyl)ethenyl] benzoate (CID 59782615) is [(E)-1-phenyl-2-(trifluoromethylsulfonyl)ethenyl] benzoate.
What is the SMILES notation for [(E)-1-phenyl-2-(trifluoromethylsulfonyl)ethenyl] benzoate?
The canonical SMILES for [(E)-1-phenyl-2-(trifluoromethylsulfonyl)ethenyl] benzoate is O=C(O/C(=C/S(=O)(=O)C(F)(F)F)c1ccccc1)c1ccccc1.
What is the InChIKey of [(E)-1-phenyl-2-(trifluoromethylsulfonyl)ethenyl] benzoate?
The InChIKey is XULGUJNAUZXSKB-SDNWHVSQSA-N. The full InChI is InChI=1S/C16H11F3O4S/c17-16(18,19)24(21,22)11-14(12-7-3-1-4-8-12)23-15(20)13-9-5-2-6-10-13/h1-11H/b14-11+.
What are the key properties of [(E)-1-phenyl-2-(trifluoromethylsulfonyl)ethenyl] benzoate?
[(E)-1-phenyl-2-(trifluoromethylsulfonyl)ethenyl] benzoate has a molecular weight of 356.32 g/mol, XLogP of 3.78, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-1-phenyl-2-(trifluoromethylsulfonyl)ethenyl] benzoate is sourced from PubChem (CID 59782615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).