2,2,2-trifluoroethyl pent-1-ene-1-sulfonate

C7H11F3O3S — CID 123470836

IUPAC2,2,2-trifluoroethyl pent-1-ene-1-sulfonate
SMILESCCCC=CS(=O)(=O)OCC(F)(F)F
InChIInChI=1S/C7H11F3O3S/c1-2-3-4-5-14(11,12)13-6-7(8,9)10/h4-5H,2-3,6H2,1H3
InChIKeyUOVSZMSBJSKNSZ-UHFFFAOYSA-N
MW232.22 g/mol
LogP2.21
Rot. Bonds5

About 2,2,2-trifluoroethyl pent-1-ene-1-sulfonate

2,2,2-trifluoroethyl pent-1-ene-1-sulfonate (PubChem CID 123470836) has the molecular formula C7H11F3O3S and a molecular weight of 232.22 g/mol. Its IUPAC name is 2,2,2-trifluoroethyl pent-1-ene-1-sulfonate.

Molecular Properties

Compound Name2,2,2-trifluoroethyl pent-1-ene-1-sulfonate
PubChem CID123470836
Molecular FormulaC7H11F3O3S
Molecular Weight232.22 g/mol
Exact Mass232.04
IUPAC Name2,2,2-trifluoroethyl pent-1-ene-1-sulfonate
SMILESCCCC=CS(=O)(=O)OCC(F)(F)F
InChIInChI=1S/C7H11F3O3S/c1-2-3-4-5-14(11,12)13-6-7(8,9)10/h4-5H,2-3,6H2,1H3
InChIKeyUOVSZMSBJSKNSZ-UHFFFAOYSA-N
XLogP2.21
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.22
LogP ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze 2,2,2-trifluoroethyl pent-1-ene-1-sulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Methanesulfonic acid, trifluoro-, 4-pentenyl ester
CID 10889364
Hex-1-enyl trifluoromethanesulfonate
CID 90914171
[(E)-pent-1-enyl] trifluoromethanesulfonate
CID 12572163
[(Z)-pent-1-enyl] trifluoromethanesulfonate
CID 134897535
5,5-Difluoropent-4-enyl methanesulfonate
CID 11446970
Pent-1-enyl trifluoromethanesulfonate
CID 85992837
2,2,2-trifluoroethyl (E)-hept-1-ene-1-sulfonate
CID 88547768
2,2,2-trifluoroethyl (E)-oct-1-ene-1-sulfonate
CID 88547772
2,2,2-trifluoroethyl (Z)-prop-1-ene-1-sulfonate
CID 88547776
2,2,2-trifluoroethyl (E)-hex-1-ene-1-sulfonate
CID 88547778
2,2,2-trifluoroethyl (E)-prop-1-ene-1-sulfonate
CID 88547780
2,2,2-trifluoroethyl (E)-pent-1-ene-1-sulfonate
CID 88547783

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoroethyl pent-1-ene-1-sulfonate?
The IUPAC name of 2,2,2-trifluoroethyl pent-1-ene-1-sulfonate (CID 123470836) is 2,2,2-trifluoroethyl pent-1-ene-1-sulfonate.
What is the SMILES notation for 2,2,2-trifluoroethyl pent-1-ene-1-sulfonate?
The canonical SMILES for 2,2,2-trifluoroethyl pent-1-ene-1-sulfonate is CCCC=CS(=O)(=O)OCC(F)(F)F.
What is the InChIKey of 2,2,2-trifluoroethyl pent-1-ene-1-sulfonate?
The InChIKey is UOVSZMSBJSKNSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11F3O3S/c1-2-3-4-5-14(11,12)13-6-7(8,9)10/h4-5H,2-3,6H2,1H3.
What are the key properties of 2,2,2-trifluoroethyl pent-1-ene-1-sulfonate?
2,2,2-trifluoroethyl pent-1-ene-1-sulfonate has a molecular weight of 232.22 g/mol, XLogP of 2.21, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoroethyl pent-1-ene-1-sulfonate is sourced from PubChem (CID 123470836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).