ethyl 1,1,2,2,2-pentafluoroethanesulfonate

C4H5F5O3S — CID 19098750

IUPACethyl 1,1,2,2,2-pentafluoroethanesulfonate
SMILESCCOS(=O)(=O)C(F)(F)C(F)(F)F
InChIInChI=1S/C4H5F5O3S/c1-2-12-13(10,11)4(8,9)3(5,6)7/h2H2,1H3
InChIKeyXZEWTCYFKRZKDX-UHFFFAOYSA-N
MW228.14 g/mol
LogP1.51
Rot. Bonds3

About ethyl 1,1,2,2,2-pentafluoroethanesulfonate

ethyl 1,1,2,2,2-pentafluoroethanesulfonate (PubChem CID 19098750) has the molecular formula C4H5F5O3S and a molecular weight of 228.14 g/mol. Its IUPAC name is ethyl 1,1,2,2,2-pentafluoroethanesulfonate.

Molecular Properties

Compound Nameethyl 1,1,2,2,2-pentafluoroethanesulfonate
PubChem CID19098750
Molecular FormulaC4H5F5O3S
Molecular Weight228.14 g/mol
Exact Mass227.99
IUPAC Nameethyl 1,1,2,2,2-pentafluoroethanesulfonate
SMILESCCOS(=O)(=O)C(F)(F)C(F)(F)F
InChIInChI=1S/C4H5F5O3S/c1-2-12-13(10,11)4(8,9)3(5,6)7/h2H2,1H3
InChIKeyXZEWTCYFKRZKDX-UHFFFAOYSA-N
XLogP1.51
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.14
LogP ≤ 51.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl trifluoromethanesulfonate;piperazine
CID 161097127
2-(1,1,2,2,2-pentafluoroethylsulfonyloxy)butyl 1,1,2,2,2-pentafluoroethanesulfonate
CID 87128082
ethyl 1,1,1,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-heptacosafluorotridecane-2-sulfonate
CID 134585159
prop-2-ynyl 1,1,2,2,2-pentafluoroethanesulfonate
CID 87128632
ethyl 1,1,2,2-tetrafluoro-2-imidazol-1-ylethanesulfonate
CID 174983529
lithium;fluoro 1,1,2,2,2-pentafluoroethanesulfonate;hydride
CID 173320914
2-propoxyethyl trifluoromethanesulfonate
CID 106509992
ethyl 2,2,3,3,4,4,4-heptafluorobutane-1-sulfonate
CID 150640149
ethyl hydrogen sulfate
CID 6004
2-ethoxysulfonylbutan-2-ylphosphonic acid
CID 90352982
2,2,2-trifluoroethyl 1,1,2,2,3,3,3-heptafluoropropane-1-sulfonate
CID 87182986
bis(1,1,2,2,2-pentafluoroethylsulfonyloxy)borinic acid
CID 175605694

Frequently Asked Questions

What is the IUPAC name of ethyl 1,1,2,2,2-pentafluoroethanesulfonate?
The IUPAC name of ethyl 1,1,2,2,2-pentafluoroethanesulfonate (CID 19098750) is ethyl 1,1,2,2,2-pentafluoroethanesulfonate.
What is the SMILES notation for ethyl 1,1,2,2,2-pentafluoroethanesulfonate?
The canonical SMILES for ethyl 1,1,2,2,2-pentafluoroethanesulfonate is CCOS(=O)(=O)C(F)(F)C(F)(F)F.
What is the InChIKey of ethyl 1,1,2,2,2-pentafluoroethanesulfonate?
The InChIKey is XZEWTCYFKRZKDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H5F5O3S/c1-2-12-13(10,11)4(8,9)3(5,6)7/h2H2,1H3.
What are the key properties of ethyl 1,1,2,2,2-pentafluoroethanesulfonate?
ethyl 1,1,2,2,2-pentafluoroethanesulfonate has a molecular weight of 228.14 g/mol, XLogP of 1.51, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1,1,2,2,2-pentafluoroethanesulfonate is sourced from PubChem (CID 19098750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).