2-ethylsulfonyloxy-1,1-difluoroethanesulfonic acid

C4H8F2O6S2 — CID 59266957

IUPAC2-ethylsulfonyloxy-1,1-difluoroethanesulfonic acid
SMILESCCS(=O)(=O)OCC(F)(F)S(=O)(=O)O
InChIInChI=1S/C4H8F2O6S2/c1-2-13(7,8)12-3-4(5,6)14(9,10)11/h2-3H2,1H3,(H,9,10,11)
InChIKeyLEFSZZXOYJUKGV-UHFFFAOYSA-N
MW254.23 g/mol
LogP-0.17
Rot. Bonds5

About 2-ethylsulfonyloxy-1,1-difluoroethanesulfonic acid

2-ethylsulfonyloxy-1,1-difluoroethanesulfonic acid (PubChem CID 59266957) has the molecular formula C4H8F2O6S2 and a molecular weight of 254.23 g/mol. Its IUPAC name is 2-ethylsulfonyloxy-1,1-difluoroethanesulfonic acid.

Molecular Properties

Compound Name2-ethylsulfonyloxy-1,1-difluoroethanesulfonic acid
PubChem CID59266957
Molecular FormulaC4H8F2O6S2
Molecular Weight254.23 g/mol
Exact Mass253.97
IUPAC Name2-ethylsulfonyloxy-1,1-difluoroethanesulfonic acid
SMILESCCS(=O)(=O)OCC(F)(F)S(=O)(=O)O
InChIInChI=1S/C4H8F2O6S2/c1-2-13(7,8)12-3-4(5,6)14(9,10)11/h2-3H2,1H3,(H,9,10,11)
InChIKeyLEFSZZXOYJUKGV-UHFFFAOYSA-N
XLogP-0.17
TPSA97.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.23
LogP ≤ 5-0.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

2-(Methylsulfonyl)ethyl trifluoromethanesulfonate
CID 14868581
2-(Trifluoromethylsulfonyloxy)ethanesulfonic acid
CID 21662556
1-(1,1,2,2,2-Pentafluoroethoxy)ethanesulfonic acid
CID 22564633
2-Butylsulfonyloxy-1,1,3,3,3-pentafluoropropane-1-sulfonic acid
CID 57676825
1,1-Difluoro-2-methylsulfonyloxyethanesulfonic acid
CID 57676841
2-Tert-butylsulfonyloxy-1,1-difluoroethanesulfonic acid
CID 57676847
2-Butylsulfonyloxy-1,1-difluoroethanesulfonate
CID 57676867
(2,2-Difluoro-2-methoxysulfonylethyl) propane-2-sulfonate
CID 57968467
Methyl 2-ethylsulfonyloxy-1,1-difluoroethanesulfonate
CID 57968475
(2-Ethylsulfonyl-2,2-difluoroethyl) ethanesulfonate
CID 57968486
1,1-Difluoro-2-propan-2-ylsulfonyloxyethanesulfonic acid
CID 59266963
1-(Trifluoromethoxy)ethanesulfonic acid
CID 87095999

Frequently Asked Questions

What is the IUPAC name of 2-ethylsulfonyloxy-1,1-difluoroethanesulfonic acid?
The IUPAC name of 2-ethylsulfonyloxy-1,1-difluoroethanesulfonic acid (CID 59266957) is 2-ethylsulfonyloxy-1,1-difluoroethanesulfonic acid.
What is the SMILES notation for 2-ethylsulfonyloxy-1,1-difluoroethanesulfonic acid?
The canonical SMILES for 2-ethylsulfonyloxy-1,1-difluoroethanesulfonic acid is CCS(=O)(=O)OCC(F)(F)S(=O)(=O)O.
What is the InChIKey of 2-ethylsulfonyloxy-1,1-difluoroethanesulfonic acid?
The InChIKey is LEFSZZXOYJUKGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H8F2O6S2/c1-2-13(7,8)12-3-4(5,6)14(9,10)11/h2-3H2,1H3,(H,9,10,11).
What are the key properties of 2-ethylsulfonyloxy-1,1-difluoroethanesulfonic acid?
2-ethylsulfonyloxy-1,1-difluoroethanesulfonic acid has a molecular weight of 254.23 g/mol, XLogP of -0.17, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylsulfonyloxy-1,1-difluoroethanesulfonic acid is sourced from PubChem (CID 59266957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).