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

C5H7F3O3S — CID 87857368

IUPAC2,2,2-trifluoroethyl prop-2-ene-1-sulfonate
SMILESC=CCS(=O)(=O)OCC(F)(F)F
InChIInChI=1S/C5H7F3O3S/c1-2-3-12(9,10)11-4-5(6,7)8/h2H,1,3-4H2
InChIKeyMVRHOROSQTYAQB-UHFFFAOYSA-N
MW204.17 g/mol
LogP1.08
Rot. Bonds4

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

2,2,2-trifluoroethyl prop-2-ene-1-sulfonate (PubChem CID 87857368) has the molecular formula C5H7F3O3S and a molecular weight of 204.17 g/mol. Its IUPAC name is 2,2,2-trifluoroethyl prop-2-ene-1-sulfonate.

Molecular Properties

Compound Name2,2,2-trifluoroethyl prop-2-ene-1-sulfonate
PubChem CID87857368
Molecular FormulaC5H7F3O3S
Molecular Weight204.17 g/mol
Exact Mass204.01
IUPAC Name2,2,2-trifluoroethyl prop-2-ene-1-sulfonate
SMILESC=CCS(=O)(=O)OCC(F)(F)F
InChIInChI=1S/C5H7F3O3S/c1-2-3-12(9,10)11-4-5(6,7)8/h2H,1,3-4H2
InChIKeyMVRHOROSQTYAQB-UHFFFAOYSA-N
XLogP1.08
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.17
LogP ≤ 51.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'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-2-ene-1-sulfonate?
The IUPAC name of 2,2,2-trifluoroethyl prop-2-ene-1-sulfonate (CID 87857368) is 2,2,2-trifluoroethyl prop-2-ene-1-sulfonate.
What is the SMILES notation for 2,2,2-trifluoroethyl prop-2-ene-1-sulfonate?
The canonical SMILES for 2,2,2-trifluoroethyl prop-2-ene-1-sulfonate is C=CCS(=O)(=O)OCC(F)(F)F.
What is the InChIKey of 2,2,2-trifluoroethyl prop-2-ene-1-sulfonate?
The InChIKey is MVRHOROSQTYAQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H7F3O3S/c1-2-3-12(9,10)11-4-5(6,7)8/h2H,1,3-4H2.
What are the key properties of 2,2,2-trifluoroethyl prop-2-ene-1-sulfonate?
2,2,2-trifluoroethyl prop-2-ene-1-sulfonate has a molecular weight of 204.17 g/mol, XLogP of 1.08, 4 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-2-ene-1-sulfonate is sourced from PubChem (CID 87857368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).