2-ethylbut-1-enyl trifluoromethanesulfonate

C7H11F3O3S — CID 11085634

IUPAC2-ethylbut-1-enyl trifluoromethanesulfonate
SMILESCCC(=COS(=O)(=O)C(F)(F)F)CC
InChIInChI=1S/C7H11F3O3S/c1-3-6(4-2)5-13-14(11,12)7(8,9)10/h5H,3-4H2,1-2H3
InChIKeyJPCXCXQULHTXAY-UHFFFAOYSA-N
MW232.22 g/mol
LogP2.56
Rot. Bonds4

About 2-ethylbut-1-enyl trifluoromethanesulfonate

2-ethylbut-1-enyl trifluoromethanesulfonate (PubChem CID 11085634) has the molecular formula C7H11F3O3S and a molecular weight of 232.22 g/mol. Its IUPAC name is 2-ethylbut-1-enyl trifluoromethanesulfonate.

Molecular Properties

Compound Name2-ethylbut-1-enyl trifluoromethanesulfonate
PubChem CID11085634
Molecular FormulaC7H11F3O3S
Molecular Weight232.22 g/mol
Exact Mass232.04
IUPAC Name2-ethylbut-1-enyl trifluoromethanesulfonate
SMILESCCC(=COS(=O)(=O)C(F)(F)F)CC
InChIInChI=1S/C7H11F3O3S/c1-3-6(4-2)5-13-14(11,12)7(8,9)10/h5H,3-4H2,1-2H3
InChIKeyJPCXCXQULHTXAY-UHFFFAOYSA-N
XLogP2.56
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.22
LogP ≤ 52.56
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'}

Analyze 2-ethylbut-1-enyl 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-ethylbut-1-enyl trifluoromethanesulfonate?
The IUPAC name of 2-ethylbut-1-enyl trifluoromethanesulfonate (CID 11085634) is 2-ethylbut-1-enyl trifluoromethanesulfonate.
What is the SMILES notation for 2-ethylbut-1-enyl trifluoromethanesulfonate?
The canonical SMILES for 2-ethylbut-1-enyl trifluoromethanesulfonate is CCC(=COS(=O)(=O)C(F)(F)F)CC.
What is the InChIKey of 2-ethylbut-1-enyl trifluoromethanesulfonate?
The InChIKey is JPCXCXQULHTXAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11F3O3S/c1-3-6(4-2)5-13-14(11,12)7(8,9)10/h5H,3-4H2,1-2H3.
What are the key properties of 2-ethylbut-1-enyl trifluoromethanesulfonate?
2-ethylbut-1-enyl trifluoromethanesulfonate has a molecular weight of 232.22 g/mol, XLogP of 2.56, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylbut-1-enyl trifluoromethanesulfonate is sourced from PubChem (CID 11085634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).