1,1,2,2-tetrafluoro-2-(oxiran-2-ylmethoxy)ethanesulfonic acid

C5H6F4O5S — CID 22568726

IUPAC1,1,2,2-tetrafluoro-2-(oxiran-2-ylmethoxy)ethanesulfonic acid
SMILESO=S(=O)(O)C(F)(F)C(F)(F)OCC1CO1
InChIInChI=1S/C5H6F4O5S/c6-4(7,14-2-3-1-13-3)5(8,9)15(10,11)12/h3H,1-2H2,(H,10,11,12)
InChIKeyBFEHUCFYRNJFLO-UHFFFAOYSA-N
MW254.16 g/mol
LogP0.48
Rot. Bonds5

About 1,1,2,2-tetrafluoro-2-(oxiran-2-ylmethoxy)ethanesulfonic acid

1,1,2,2-tetrafluoro-2-(oxiran-2-ylmethoxy)ethanesulfonic acid (PubChem CID 22568726) has the molecular formula C5H6F4O5S and a molecular weight of 254.16 g/mol. Its IUPAC name is 1,1,2,2-tetrafluoro-2-(oxiran-2-ylmethoxy)ethanesulfonic acid.

Molecular Properties

Compound Name1,1,2,2-tetrafluoro-2-(oxiran-2-ylmethoxy)ethanesulfonic acid
PubChem CID22568726
Molecular FormulaC5H6F4O5S
Molecular Weight254.16 g/mol
Exact Mass253.99
IUPAC Name1,1,2,2-tetrafluoro-2-(oxiran-2-ylmethoxy)ethanesulfonic acid
SMILESO=S(=O)(O)C(F)(F)C(F)(F)OCC1CO1
InChIInChI=1S/C5H6F4O5S/c6-4(7,14-2-3-1-13-3)5(8,9)15(10,11)12/h3H,1-2H2,(H,10,11,12)
InChIKeyBFEHUCFYRNJFLO-UHFFFAOYSA-N
XLogP0.48
TPSA76.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.16
LogP ≤ 50.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

1,1,2,2-tetrafluoro-5-(oxiran-2-ylmethoxy)pentane-1-sulfonic acid
CID 164777532
1,1,3,3,3-pentafluoro-2-(oxiran-2-ylmethoxy)propane-1-sulfonic acid
CID 89086600
1,1,2,2-tetrafluoro-2-(2,2,3,3,3-pentafluoropropoxy)ethanesulfonic acid
CID 14028422
2-(3,3-dihydroxypropoxy)-1,1,2,2-tetrafluoroethanesulfonic acid
CID 19938693
1,1,2,2-tetrafluoro-2-[1,1,1,2,3,3-hexafluoro-3-[1,1,1,2,3,3-hexafluoro-3-(1,1,2,2,2-pentafluoroethoxy)propan-2-yl]oxypropan-2-yl]oxyethanesulfonic acid
CID 165365763
1,1,2,2-tetrafluoro-2-[1,1,1,2,3,3-hexafluoro-3-(1,1,2,2,2-pentafluoroethoxy)propan-2-yl]oxyethanesulfonic acid
CID 4604312
2-[[1,1,2,2,3,3,4,4-octafluoro-6-(oxiran-2-ylmethoxy)hexoxy]methyl]oxirane
CID 176897353
oxiran-2-ylmethyl 2-[2-(oxiran-2-ylmethoxy)-2-oxoethyl]sulfonylacetate
CID 156636382
2-(1,1,2-trifluoropropoxymethyl)oxirane
CID 87368360
2-(oxiran-2-ylmethoxy)-N-(trifluoromethylsulfonyl)ethanesulfonamide
CID 164777576
3,3,3-trifluoro-2-[2-(oxiran-2-ylmethoxy)acetyl]oxy-2-(trifluoromethyl)propane-1-sulfonic acid
CID 167077952
1,1-difluoro-2-[3-(oxiran-2-ylmethoxy)propanoyloxy]propane-1-sulfonic acid
CID 165023301

Frequently Asked Questions

What is the IUPAC name of 1,1,2,2-tetrafluoro-2-(oxiran-2-ylmethoxy)ethanesulfonic acid?
The IUPAC name of 1,1,2,2-tetrafluoro-2-(oxiran-2-ylmethoxy)ethanesulfonic acid (CID 22568726) is 1,1,2,2-tetrafluoro-2-(oxiran-2-ylmethoxy)ethanesulfonic acid.
What is the SMILES notation for 1,1,2,2-tetrafluoro-2-(oxiran-2-ylmethoxy)ethanesulfonic acid?
The canonical SMILES for 1,1,2,2-tetrafluoro-2-(oxiran-2-ylmethoxy)ethanesulfonic acid is O=S(=O)(O)C(F)(F)C(F)(F)OCC1CO1.
What is the InChIKey of 1,1,2,2-tetrafluoro-2-(oxiran-2-ylmethoxy)ethanesulfonic acid?
The InChIKey is BFEHUCFYRNJFLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H6F4O5S/c6-4(7,14-2-3-1-13-3)5(8,9)15(10,11)12/h3H,1-2H2,(H,10,11,12).
What are the key properties of 1,1,2,2-tetrafluoro-2-(oxiran-2-ylmethoxy)ethanesulfonic acid?
1,1,2,2-tetrafluoro-2-(oxiran-2-ylmethoxy)ethanesulfonic acid has a molecular weight of 254.16 g/mol, XLogP of 0.48, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,2,2-tetrafluoro-2-(oxiran-2-ylmethoxy)ethanesulfonic acid is sourced from PubChem (CID 22568726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).