[2-[(E)-3-phenylprop-2-enoyl]phenyl] trifluoromethanesulfonate

C16H11F3O4S — CID 134884725

IUPAC[2-[(E)-3-phenylprop-2-enoyl]phenyl] trifluoromethanesulfonate
SMILESO=C(/C=C/c1ccccc1)c1ccccc1OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C16H11F3O4S/c17-16(18,19)24(21,22)23-15-9-5-4-8-13(15)14(20)11-10-12-6-2-1-3-7-12/h1-11H/b11-10+
InChIKeyCVHNWQFXEQZQPT-ZHACJKMWSA-N
MW356.32 g/mol
LogP3.81
Rot. Bonds5

About [2-[(E)-3-phenylprop-2-enoyl]phenyl] trifluoromethanesulfonate

[2-[(E)-3-phenylprop-2-enoyl]phenyl] trifluoromethanesulfonate (PubChem CID 134884725) has the molecular formula C16H11F3O4S and a molecular weight of 356.32 g/mol. Its IUPAC name is [2-[(E)-3-phenylprop-2-enoyl]phenyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[2-[(E)-3-phenylprop-2-enoyl]phenyl] trifluoromethanesulfonate
PubChem CID134884725
Molecular FormulaC16H11F3O4S
Molecular Weight356.32 g/mol
Exact Mass356.03
IUPAC Name[2-[(E)-3-phenylprop-2-enoyl]phenyl] trifluoromethanesulfonate
SMILESO=C(/C=C/c1ccccc1)c1ccccc1OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C16H11F3O4S/c17-16(18,19)24(21,22)23-15-9-5-4-8-13(15)14(20)11-10-12-6-2-1-3-7-12/h1-11H/b11-10+
InChIKeyCVHNWQFXEQZQPT-ZHACJKMWSA-N
XLogP3.81
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.32
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

Analyze [2-[(E)-3-phenylprop-2-enoyl]phenyl] trifluoromethanesulfonate 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 [2-[(E)-3-phenylprop-2-enoyl]phenyl] trifluoromethanesulfonate?
The IUPAC name of [2-[(E)-3-phenylprop-2-enoyl]phenyl] trifluoromethanesulfonate (CID 134884725) is [2-[(E)-3-phenylprop-2-enoyl]phenyl] trifluoromethanesulfonate.
What is the SMILES notation for [2-[(E)-3-phenylprop-2-enoyl]phenyl] trifluoromethanesulfonate?
The canonical SMILES for [2-[(E)-3-phenylprop-2-enoyl]phenyl] trifluoromethanesulfonate is O=C(/C=C/c1ccccc1)c1ccccc1OS(=O)(=O)C(F)(F)F.
What is the InChIKey of [2-[(E)-3-phenylprop-2-enoyl]phenyl] trifluoromethanesulfonate?
The InChIKey is CVHNWQFXEQZQPT-ZHACJKMWSA-N. The full InChI is InChI=1S/C16H11F3O4S/c17-16(18,19)24(21,22)23-15-9-5-4-8-13(15)14(20)11-10-12-6-2-1-3-7-12/h1-11H/b11-10+.
What are the key properties of [2-[(E)-3-phenylprop-2-enoyl]phenyl] trifluoromethanesulfonate?
[2-[(E)-3-phenylprop-2-enoyl]phenyl] trifluoromethanesulfonate has a molecular weight of 356.32 g/mol, XLogP of 3.81, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(E)-3-phenylprop-2-enoyl]phenyl] trifluoromethanesulfonate is sourced from PubChem (CID 134884725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).