1,1,1,3,3,3-hexafluoropropan-2-yl ethenesulfonate

C5H4F6O3S — CID 58719228

IUPAC1,1,1,3,3,3-hexafluoropropan-2-yl ethenesulfonate
SMILESC=CS(=O)(=O)OC(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C5H4F6O3S/c1-2-15(12,13)14-3(4(6,7)8)5(9,10)11/h2-3H,1H2
InChIKeyYLWHZPLQLWADEZ-UHFFFAOYSA-N
MW258.14 g/mol
LogP1.97
Rot. Bonds3

About 1,1,1,3,3,3-hexafluoropropan-2-yl ethenesulfonate

1,1,1,3,3,3-hexafluoropropan-2-yl ethenesulfonate (PubChem CID 58719228) has the molecular formula C5H4F6O3S and a molecular weight of 258.14 g/mol. Its IUPAC name is 1,1,1,3,3,3-hexafluoropropan-2-yl ethenesulfonate.

Molecular Properties

Compound Name1,1,1,3,3,3-hexafluoropropan-2-yl ethenesulfonate
PubChem CID58719228
Molecular FormulaC5H4F6O3S
Molecular Weight258.14 g/mol
Exact Mass257.98
IUPAC Name1,1,1,3,3,3-hexafluoropropan-2-yl ethenesulfonate
SMILESC=CS(=O)(=O)OC(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C5H4F6O3S/c1-2-15(12,13)14-3(4(6,7)8)5(9,10)11/h2-3H,1H2
InChIKeyYLWHZPLQLWADEZ-UHFFFAOYSA-N
XLogP1.97
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.14
LogP ≤ 51.97
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 1,1,1,3,3,3-hexafluoropropan-2-yl ethenesulfonate?
The IUPAC name of 1,1,1,3,3,3-hexafluoropropan-2-yl ethenesulfonate (CID 58719228) is 1,1,1,3,3,3-hexafluoropropan-2-yl ethenesulfonate.
What is the SMILES notation for 1,1,1,3,3,3-hexafluoropropan-2-yl ethenesulfonate?
The canonical SMILES for 1,1,1,3,3,3-hexafluoropropan-2-yl ethenesulfonate is C=CS(=O)(=O)OC(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 1,1,1,3,3,3-hexafluoropropan-2-yl ethenesulfonate?
The InChIKey is YLWHZPLQLWADEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H4F6O3S/c1-2-15(12,13)14-3(4(6,7)8)5(9,10)11/h2-3H,1H2.
What are the key properties of 1,1,1,3,3,3-hexafluoropropan-2-yl ethenesulfonate?
1,1,1,3,3,3-hexafluoropropan-2-yl ethenesulfonate has a molecular weight of 258.14 g/mol, XLogP of 1.97, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1,3,3,3-hexafluoropropan-2-yl ethenesulfonate is sourced from PubChem (CID 58719228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).