1,1,2,2,2-pentafluoroethyl prop-2-ene-1-sulfonate

C5H5F5O3S — CID 142698103

IUPAC1,1,2,2,2-pentafluoroethyl prop-2-ene-1-sulfonate
SMILESC=CCS(=O)(=O)OC(F)(F)C(F)(F)F
InChIInChI=1S/C5H5F5O3S/c1-2-3-14(11,12)13-5(9,10)4(6,7)8/h2H,1,3H2
InChIKeyNIPSYAMQDXZCIH-UHFFFAOYSA-N
MW240.15 g/mol
LogP1.67
Rot. Bonds4

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

1,1,2,2,2-pentafluoroethyl prop-2-ene-1-sulfonate (PubChem CID 142698103) has the molecular formula C5H5F5O3S and a molecular weight of 240.15 g/mol. Its IUPAC name is 1,1,2,2,2-pentafluoroethyl prop-2-ene-1-sulfonate.

Molecular Properties

Compound Name1,1,2,2,2-pentafluoroethyl prop-2-ene-1-sulfonate
PubChem CID142698103
Molecular FormulaC5H5F5O3S
Molecular Weight240.15 g/mol
Exact Mass239.99
IUPAC Name1,1,2,2,2-pentafluoroethyl prop-2-ene-1-sulfonate
SMILESC=CCS(=O)(=O)OC(F)(F)C(F)(F)F
InChIInChI=1S/C5H5F5O3S/c1-2-3-14(11,12)13-5(9,10)4(6,7)8/h2H,1,3H2
InChIKeyNIPSYAMQDXZCIH-UHFFFAOYSA-N
XLogP1.67
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.15
LogP ≤ 51.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1,1,1,3,3,3-Hexafluoropropan-2-yl prop-2-ene-1-sulfonate
CID 142698107
3-(Trifluoromethanesulfonyl)prop-1-ene
CID 12598646
1,1,1,3,3,3-Hexafluoro-2-prop-2-enylsulfonylpropane
CID 13542549
Prop-2-enyl 2,2,2-trifluoroethanesulfonate
CID 22600776
3-(2,2,2-Trifluoroethylsulfonylsulfonyl)prop-1-ene
CID 87303488
3-(Trifluoromethylsulfonylsulfonyl)prop-1-ene
CID 87442667
Trifluoromethyl prop-2-ene-1-sulfonate
CID 87577592
Prop-2-enyl 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
CID 87663445
Prop-2-enyl 1,1,2,2,2-pentafluoroethanesulfonate
CID 87739246
2,2,2-Trifluoroethyl 2-propene-1-sulfonate
CID 87857368
Trifluoromethylsulfonyl prop-2-ene-1-sulfonate
CID 88246578
2,2,2-trifluoroethyl (Z)-prop-1-ene-1-sulfonate
CID 88547776

Frequently Asked Questions

What is the IUPAC name of 1,1,2,2,2-pentafluoroethyl prop-2-ene-1-sulfonate?
The IUPAC name of 1,1,2,2,2-pentafluoroethyl prop-2-ene-1-sulfonate (CID 142698103) is 1,1,2,2,2-pentafluoroethyl prop-2-ene-1-sulfonate.
What is the SMILES notation for 1,1,2,2,2-pentafluoroethyl prop-2-ene-1-sulfonate?
The canonical SMILES for 1,1,2,2,2-pentafluoroethyl prop-2-ene-1-sulfonate is C=CCS(=O)(=O)OC(F)(F)C(F)(F)F.
What is the InChIKey of 1,1,2,2,2-pentafluoroethyl prop-2-ene-1-sulfonate?
The InChIKey is NIPSYAMQDXZCIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H5F5O3S/c1-2-3-14(11,12)13-5(9,10)4(6,7)8/h2H,1,3H2.
What are the key properties of 1,1,2,2,2-pentafluoroethyl prop-2-ene-1-sulfonate?
1,1,2,2,2-pentafluoroethyl prop-2-ene-1-sulfonate has a molecular weight of 240.15 g/mol, XLogP of 1.67, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,2,2,2-pentafluoroethyl prop-2-ene-1-sulfonate is sourced from PubChem (CID 142698103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).