2,2-difluoroethyl prop-2-ene-1-sulfonate

C5H8F2O3S — CID 142698096

IUPAC2,2-difluoroethyl prop-2-ene-1-sulfonate
SMILESC=CCS(=O)(=O)OCC(F)F
InChIInChI=1S/C5H8F2O3S/c1-2-3-11(8,9)10-4-5(6)7/h2,5H,1,3-4H2
InChIKeyYOCJQRQYXFJLHG-UHFFFAOYSA-N
MW186.18 g/mol
LogP0.78
Rot. Bonds5

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

2,2-difluoroethyl prop-2-ene-1-sulfonate (PubChem CID 142698096) has the molecular formula C5H8F2O3S and a molecular weight of 186.18 g/mol. Its IUPAC name is 2,2-difluoroethyl prop-2-ene-1-sulfonate.

Molecular Properties

Compound Name2,2-difluoroethyl prop-2-ene-1-sulfonate
PubChem CID142698096
Molecular FormulaC5H8F2O3S
Molecular Weight186.18 g/mol
Exact Mass186.02
IUPAC Name2,2-difluoroethyl prop-2-ene-1-sulfonate
SMILESC=CCS(=O)(=O)OCC(F)F
InChIInChI=1S/C5H8F2O3S/c1-2-3-11(8,9)10-4-5(6)7/h2,5H,1,3-4H2
InChIKeyYOCJQRQYXFJLHG-UHFFFAOYSA-N
XLogP0.78
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.18
LogP ≤ 50.78
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-difluoroethyl prop-2-ene-1-sulfonate?
The IUPAC name of 2,2-difluoroethyl prop-2-ene-1-sulfonate (CID 142698096) is 2,2-difluoroethyl prop-2-ene-1-sulfonate.
What is the SMILES notation for 2,2-difluoroethyl prop-2-ene-1-sulfonate?
The canonical SMILES for 2,2-difluoroethyl prop-2-ene-1-sulfonate is C=CCS(=O)(=O)OCC(F)F.
What is the InChIKey of 2,2-difluoroethyl prop-2-ene-1-sulfonate?
The InChIKey is YOCJQRQYXFJLHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8F2O3S/c1-2-3-11(8,9)10-4-5(6)7/h2,5H,1,3-4H2.
What are the key properties of 2,2-difluoroethyl prop-2-ene-1-sulfonate?
2,2-difluoroethyl prop-2-ene-1-sulfonate has a molecular weight of 186.18 g/mol, XLogP of 0.78, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoroethyl prop-2-ene-1-sulfonate is sourced from PubChem (CID 142698096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).