[(E)-3,3,3-trifluoro-2-methyl-1-phenylprop-1-enyl] trifluoromethanesulfonate

C11H8F6O3S — CID 122392066

IUPAC[(E)-3,3,3-trifluoro-2-methyl-1-phenylprop-1-enyl] trifluoromethanesulfonate
SMILESC/C(=C(\OS(=O)(=O)C(F)(F)F)c1ccccc1)C(F)(F)F
InChIInChI=1S/C11H8F6O3S/c1-7(10(12,13)14)9(8-5-3-2-4-6-8)20-21(18,19)11(15,16)17/h2-6H,1H3/b9-7+
InChIKeyNEHHZCYFNHHBOV-VQHVLOKHSA-N
MW334.24 g/mol
LogP3.85
Rot. Bonds3

About [(E)-3,3,3-trifluoro-2-methyl-1-phenylprop-1-enyl] trifluoromethanesulfonate

[(E)-3,3,3-trifluoro-2-methyl-1-phenylprop-1-enyl] trifluoromethanesulfonate (PubChem CID 122392066) has the molecular formula C11H8F6O3S and a molecular weight of 334.24 g/mol. Its IUPAC name is [(E)-3,3,3-trifluoro-2-methyl-1-phenylprop-1-enyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[(E)-3,3,3-trifluoro-2-methyl-1-phenylprop-1-enyl] trifluoromethanesulfonate
PubChem CID122392066
Molecular FormulaC11H8F6O3S
Molecular Weight334.24 g/mol
Exact Mass334.01
IUPAC Name[(E)-3,3,3-trifluoro-2-methyl-1-phenylprop-1-enyl] trifluoromethanesulfonate
SMILESC/C(=C(\OS(=O)(=O)C(F)(F)F)c1ccccc1)C(F)(F)F
InChIInChI=1S/C11H8F6O3S/c1-7(10(12,13)14)9(8-5-3-2-4-6-8)20-21(18,19)11(15,16)17/h2-6H,1H3/b9-7+
InChIKeyNEHHZCYFNHHBOV-VQHVLOKHSA-N
XLogP3.85
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.24
LogP ≤ 53.85
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)-3,3,3-trifluoro-2-methyl-1-phenylprop-1-enyl] trifluoromethanesulfonate?
The IUPAC name of [(E)-3,3,3-trifluoro-2-methyl-1-phenylprop-1-enyl] trifluoromethanesulfonate (CID 122392066) is [(E)-3,3,3-trifluoro-2-methyl-1-phenylprop-1-enyl] trifluoromethanesulfonate.
What is the SMILES notation for [(E)-3,3,3-trifluoro-2-methyl-1-phenylprop-1-enyl] trifluoromethanesulfonate?
The canonical SMILES for [(E)-3,3,3-trifluoro-2-methyl-1-phenylprop-1-enyl] trifluoromethanesulfonate is C/C(=C(\OS(=O)(=O)C(F)(F)F)c1ccccc1)C(F)(F)F.
What is the InChIKey of [(E)-3,3,3-trifluoro-2-methyl-1-phenylprop-1-enyl] trifluoromethanesulfonate?
The InChIKey is NEHHZCYFNHHBOV-VQHVLOKHSA-N. The full InChI is InChI=1S/C11H8F6O3S/c1-7(10(12,13)14)9(8-5-3-2-4-6-8)20-21(18,19)11(15,16)17/h2-6H,1H3/b9-7+.
What are the key properties of [(E)-3,3,3-trifluoro-2-methyl-1-phenylprop-1-enyl] trifluoromethanesulfonate?
[(E)-3,3,3-trifluoro-2-methyl-1-phenylprop-1-enyl] trifluoromethanesulfonate has a molecular weight of 334.24 g/mol, XLogP of 3.85, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-3,3,3-trifluoro-2-methyl-1-phenylprop-1-enyl] trifluoromethanesulfonate is sourced from PubChem (CID 122392066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).