1-(4-chlorophenyl)ethenyl trifluoromethanesulfonate

C9H6ClF3O3S — CID 11011611

IUPAC1-(4-chlorophenyl)ethenyl trifluoromethanesulfonate
SMILESC=C(OS(=O)(=O)C(F)(F)F)c1ccc(Cl)cc1
InChIInChI=1S/C9H6ClF3O3S/c1-6(7-2-4-8(10)5-3-7)16-17(14,15)9(11,12)13/h2-5H,1H2
InChIKeyHJTWUXFQFOSUJQ-UHFFFAOYSA-N
MW286.66 g/mol
LogP3.18
Rot. Bonds3

About 1-(4-chlorophenyl)ethenyl trifluoromethanesulfonate

1-(4-chlorophenyl)ethenyl trifluoromethanesulfonate (PubChem CID 11011611) has the molecular formula C9H6ClF3O3S and a molecular weight of 286.66 g/mol. Its IUPAC name is 1-(4-chlorophenyl)ethenyl trifluoromethanesulfonate.

Molecular Properties

Compound Name1-(4-chlorophenyl)ethenyl trifluoromethanesulfonate
PubChem CID11011611
Molecular FormulaC9H6ClF3O3S
Molecular Weight286.66 g/mol
Exact Mass285.97
IUPAC Name1-(4-chlorophenyl)ethenyl trifluoromethanesulfonate
SMILESC=C(OS(=O)(=O)C(F)(F)F)c1ccc(Cl)cc1
InChIInChI=1S/C9H6ClF3O3S/c1-6(7-2-4-8(10)5-3-7)16-17(14,15)9(11,12)13/h2-5H,1H2
InChIKeyHJTWUXFQFOSUJQ-UHFFFAOYSA-N
XLogP3.18
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.66
LogP ≤ 53.18
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 1-(4-chlorophenyl)ethenyl trifluoromethanesulfonate?
The IUPAC name of 1-(4-chlorophenyl)ethenyl trifluoromethanesulfonate (CID 11011611) is 1-(4-chlorophenyl)ethenyl trifluoromethanesulfonate.
What is the SMILES notation for 1-(4-chlorophenyl)ethenyl trifluoromethanesulfonate?
The canonical SMILES for 1-(4-chlorophenyl)ethenyl trifluoromethanesulfonate is C=C(OS(=O)(=O)C(F)(F)F)c1ccc(Cl)cc1.
What is the InChIKey of 1-(4-chlorophenyl)ethenyl trifluoromethanesulfonate?
The InChIKey is HJTWUXFQFOSUJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6ClF3O3S/c1-6(7-2-4-8(10)5-3-7)16-17(14,15)9(11,12)13/h2-5H,1H2.
What are the key properties of 1-(4-chlorophenyl)ethenyl trifluoromethanesulfonate?
1-(4-chlorophenyl)ethenyl trifluoromethanesulfonate has a molecular weight of 286.66 g/mol, XLogP of 3.18, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)ethenyl trifluoromethanesulfonate is sourced from PubChem (CID 11011611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).