2,2,2-trifluoroethyl prop-1-ene-1-sulfonate

C5H7F3O3S — CID 123476214

IUPAC2,2,2-trifluoroethyl prop-1-ene-1-sulfonate
SMILESCC=CS(=O)(=O)OCC(F)(F)F
InChIInChI=1S/C5H7F3O3S/c1-2-3-12(9,10)11-4-5(6,7)8/h2-3H,4H2,1H3
InChIKeyPJBBCRBZEXYSHT-UHFFFAOYSA-N
MW204.17 g/mol
LogP1.43
Rot. Bonds3

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

2,2,2-trifluoroethyl prop-1-ene-1-sulfonate (PubChem CID 123476214) has the molecular formula C5H7F3O3S and a molecular weight of 204.17 g/mol. Its IUPAC name is 2,2,2-trifluoroethyl prop-1-ene-1-sulfonate.

Molecular Properties

Compound Name2,2,2-trifluoroethyl prop-1-ene-1-sulfonate
PubChem CID123476214
Molecular FormulaC5H7F3O3S
Molecular Weight204.17 g/mol
Exact Mass204.01
IUPAC Name2,2,2-trifluoroethyl prop-1-ene-1-sulfonate
SMILESCC=CS(=O)(=O)OCC(F)(F)F
InChIInChI=1S/C5H7F3O3S/c1-2-3-12(9,10)11-4-5(6,7)8/h2-3H,4H2,1H3
InChIKeyPJBBCRBZEXYSHT-UHFFFAOYSA-N
XLogP1.43
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.17
LogP ≤ 51.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoroethyl prop-1-ene-1-sulfonate?
The IUPAC name of 2,2,2-trifluoroethyl prop-1-ene-1-sulfonate (CID 123476214) is 2,2,2-trifluoroethyl prop-1-ene-1-sulfonate.
What is the SMILES notation for 2,2,2-trifluoroethyl prop-1-ene-1-sulfonate?
The canonical SMILES for 2,2,2-trifluoroethyl prop-1-ene-1-sulfonate is CC=CS(=O)(=O)OCC(F)(F)F.
What is the InChIKey of 2,2,2-trifluoroethyl prop-1-ene-1-sulfonate?
The InChIKey is PJBBCRBZEXYSHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H7F3O3S/c1-2-3-12(9,10)11-4-5(6,7)8/h2-3H,4H2,1H3.
What are the key properties of 2,2,2-trifluoroethyl prop-1-ene-1-sulfonate?
2,2,2-trifluoroethyl prop-1-ene-1-sulfonate has a molecular weight of 204.17 g/mol, XLogP of 1.43, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoroethyl prop-1-ene-1-sulfonate is sourced from PubChem (CID 123476214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).