4-(4-methoxyphenyl)but-1-en-2-yl trifluoromethanesulfonate

C12H13F3O4S — CID 24970598

IUPAC4-(4-methoxyphenyl)but-1-en-2-yl trifluoromethanesulfonate
SMILESC=C(CCc1ccc(OC)cc1)OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C12H13F3O4S/c1-9(19-20(16,17)12(13,14)15)3-4-10-5-7-11(18-2)8-6-10/h5-8H,1,3-4H2,2H3
InChIKeyLEKCUMSFXQJGLJ-UHFFFAOYSA-N
MW310.29 g/mol
LogP3.01
Rot. Bonds6

About 4-(4-methoxyphenyl)but-1-en-2-yl trifluoromethanesulfonate

4-(4-methoxyphenyl)but-1-en-2-yl trifluoromethanesulfonate (PubChem CID 24970598) has the molecular formula C12H13F3O4S and a molecular weight of 310.29 g/mol. Its IUPAC name is 4-(4-methoxyphenyl)but-1-en-2-yl trifluoromethanesulfonate.

Molecular Properties

Compound Name4-(4-methoxyphenyl)but-1-en-2-yl trifluoromethanesulfonate
PubChem CID24970598
Molecular FormulaC12H13F3O4S
Molecular Weight310.29 g/mol
Exact Mass310.05
IUPAC Name4-(4-methoxyphenyl)but-1-en-2-yl trifluoromethanesulfonate
SMILESC=C(CCc1ccc(OC)cc1)OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C12H13F3O4S/c1-9(19-20(16,17)12(13,14)15)3-4-10-5-7-11(18-2)8-6-10/h5-8H,1,3-4H2,2H3
InChIKeyLEKCUMSFXQJGLJ-UHFFFAOYSA-N
XLogP3.01
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.29
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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'}

Analyze 4-(4-methoxyphenyl)but-1-en-2-yl 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 4-(4-methoxyphenyl)but-1-en-2-yl trifluoromethanesulfonate?
The IUPAC name of 4-(4-methoxyphenyl)but-1-en-2-yl trifluoromethanesulfonate (CID 24970598) is 4-(4-methoxyphenyl)but-1-en-2-yl trifluoromethanesulfonate.
What is the SMILES notation for 4-(4-methoxyphenyl)but-1-en-2-yl trifluoromethanesulfonate?
The canonical SMILES for 4-(4-methoxyphenyl)but-1-en-2-yl trifluoromethanesulfonate is C=C(CCc1ccc(OC)cc1)OS(=O)(=O)C(F)(F)F.
What is the InChIKey of 4-(4-methoxyphenyl)but-1-en-2-yl trifluoromethanesulfonate?
The InChIKey is LEKCUMSFXQJGLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F3O4S/c1-9(19-20(16,17)12(13,14)15)3-4-10-5-7-11(18-2)8-6-10/h5-8H,1,3-4H2,2H3.
What are the key properties of 4-(4-methoxyphenyl)but-1-en-2-yl trifluoromethanesulfonate?
4-(4-methoxyphenyl)but-1-en-2-yl trifluoromethanesulfonate has a molecular weight of 310.29 g/mol, XLogP of 3.01, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methoxyphenyl)but-1-en-2-yl trifluoromethanesulfonate is sourced from PubChem (CID 24970598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).