[(E)-2-phenylprop-1-enyl] trifluoromethanesulfonate

C10H9F3O3S — CID 6375317

IUPAC[(E)-2-phenylprop-1-enyl] trifluoromethanesulfonate
SMILESC/C(=C\OS(=O)(=O)C(F)(F)F)c1ccccc1
InChIInChI=1S/C10H9F3O3S/c1-8(9-5-3-2-4-6-9)7-16-17(14,15)10(11,12)13/h2-7H,1H3/b8-7+
InChIKeyKPEDIYJTWHBYLA-BQYQJAHWSA-N
MW266.24 g/mol
LogP2.91
Rot. Bonds3

About [(E)-2-phenylprop-1-enyl] trifluoromethanesulfonate

[(E)-2-phenylprop-1-enyl] trifluoromethanesulfonate (PubChem CID 6375317) has the molecular formula C10H9F3O3S and a molecular weight of 266.24 g/mol. Its IUPAC name is [(E)-2-phenylprop-1-enyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[(E)-2-phenylprop-1-enyl] trifluoromethanesulfonate
PubChem CID6375317
Molecular FormulaC10H9F3O3S
Molecular Weight266.24 g/mol
Exact Mass266.02
IUPAC Name[(E)-2-phenylprop-1-enyl] trifluoromethanesulfonate
SMILESC/C(=C\OS(=O)(=O)C(F)(F)F)c1ccccc1
InChIInChI=1S/C10H9F3O3S/c1-8(9-5-3-2-4-6-9)7-16-17(14,15)10(11,12)13/h2-7H,1H3/b8-7+
InChIKeyKPEDIYJTWHBYLA-BQYQJAHWSA-N
XLogP2.91
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.24
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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)-2-phenylprop-1-enyl] trifluoromethanesulfonate?
The IUPAC name of [(E)-2-phenylprop-1-enyl] trifluoromethanesulfonate (CID 6375317) is [(E)-2-phenylprop-1-enyl] trifluoromethanesulfonate.
What is the SMILES notation for [(E)-2-phenylprop-1-enyl] trifluoromethanesulfonate?
The canonical SMILES for [(E)-2-phenylprop-1-enyl] trifluoromethanesulfonate is C/C(=C\OS(=O)(=O)C(F)(F)F)c1ccccc1.
What is the InChIKey of [(E)-2-phenylprop-1-enyl] trifluoromethanesulfonate?
The InChIKey is KPEDIYJTWHBYLA-BQYQJAHWSA-N. The full InChI is InChI=1S/C10H9F3O3S/c1-8(9-5-3-2-4-6-9)7-16-17(14,15)10(11,12)13/h2-7H,1H3/b8-7+.
What are the key properties of [(E)-2-phenylprop-1-enyl] trifluoromethanesulfonate?
[(E)-2-phenylprop-1-enyl] trifluoromethanesulfonate has a molecular weight of 266.24 g/mol, XLogP of 2.91, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-2-phenylprop-1-enyl] trifluoromethanesulfonate is sourced from PubChem (CID 6375317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).