trifluoromethyl prop-2-ene-1-sulfonate

C4H5F3O3S — CID 87577592

IUPACtrifluoromethyl prop-2-ene-1-sulfonate
SMILESC=CCS(=O)(=O)OC(F)(F)F
InChIInChI=1S/C4H5F3O3S/c1-2-3-11(8,9)10-4(5,6)7/h2H,1,3H2
InChIKeyUCJHDTWUXKFXOC-UHFFFAOYSA-N
MW190.14 g/mol
LogP1.04
Rot. Bonds3

About trifluoromethyl prop-2-ene-1-sulfonate

trifluoromethyl prop-2-ene-1-sulfonate (PubChem CID 87577592) has the molecular formula C4H5F3O3S and a molecular weight of 190.14 g/mol. Its IUPAC name is trifluoromethyl prop-2-ene-1-sulfonate.

Molecular Properties

Compound Nametrifluoromethyl prop-2-ene-1-sulfonate
PubChem CID87577592
Molecular FormulaC4H5F3O3S
Molecular Weight190.14 g/mol
Exact Mass189.99
IUPAC Nametrifluoromethyl prop-2-ene-1-sulfonate
SMILESC=CCS(=O)(=O)OC(F)(F)F
InChIInChI=1S/C4H5F3O3S/c1-2-3-11(8,9)10-4(5,6)7/h2H,1,3H2
InChIKeyUCJHDTWUXKFXOC-UHFFFAOYSA-N
XLogP1.04
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.14
LogP ≤ 51.04
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 trifluoromethyl prop-2-ene-1-sulfonate?
The IUPAC name of trifluoromethyl prop-2-ene-1-sulfonate (CID 87577592) is trifluoromethyl prop-2-ene-1-sulfonate.
What is the SMILES notation for trifluoromethyl prop-2-ene-1-sulfonate?
The canonical SMILES for trifluoromethyl prop-2-ene-1-sulfonate is C=CCS(=O)(=O)OC(F)(F)F.
What is the InChIKey of trifluoromethyl prop-2-ene-1-sulfonate?
The InChIKey is UCJHDTWUXKFXOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H5F3O3S/c1-2-3-11(8,9)10-4(5,6)7/h2H,1,3H2.
What are the key properties of trifluoromethyl prop-2-ene-1-sulfonate?
trifluoromethyl prop-2-ene-1-sulfonate has a molecular weight of 190.14 g/mol, XLogP of 1.04, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trifluoromethyl prop-2-ene-1-sulfonate is sourced from PubChem (CID 87577592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).