[1,2,2-trifluoro-2-(1,1,2,2,2-pentafluoroethoxy)ethyl]sulfonyl 1,2,2-trifluoro-2-(1,1,2,2,2-pentafluoroethoxy)ethanesulfonate

C8H2F16O7S2 — CID 87659826

IUPAC[1,2,2-trifluoro-2-(1,1,2,2,2-pentafluoroethoxy)ethyl]sulfonyl 1,2,2-trifluoro-2-(1,1,2,2,2-pentafluoroethoxy)ethanesulfonate
SMILESO=S(=O)(OS(=O)(=O)C(F)C(F)(F)OC(F)(F)C(F)(F)F)C(F)C(F)(F)OC(F)(F)C(F)(F)F
InChIInChI=1S/C8H2F16O7S2/c9-1(3(11,12)29-7(21,22)5(15,16)17)32(25,26)31-33(27,28)2(10)4(13,14)30-8(23,24)6(18,19)20/h1-2H
InChIKeyKCLHTXXLNFQMGS-UHFFFAOYSA-N
MW578.20 g/mol
LogP3.78
Rot. Bonds10

About [1,2,2-trifluoro-2-(1,1,2,2,2-pentafluoroethoxy)ethyl]sulfonyl 1,2,2-trifluoro-2-(1,1,2,2,2-pentafluoroethoxy)ethanesulfonate

[1,2,2-trifluoro-2-(1,1,2,2,2-pentafluoroethoxy)ethyl]sulfonyl 1,2,2-trifluoro-2-(1,1,2,2,2-pentafluoroethoxy)ethanesulfonate (PubChem CID 87659826) has the molecular formula C8H2F16O7S2 and a molecular weight of 578.20 g/mol. Its IUPAC name is [1,2,2-trifluoro-2-(1,1,2,2,2-pentafluoroethoxy)ethyl]sulfonyl 1,2,2-trifluoro-2-(1,1,2,2,2-pentafluoroethoxy)ethanesulfonate.

Molecular Properties

Compound Name[1,2,2-trifluoro-2-(1,1,2,2,2-pentafluoroethoxy)ethyl]sulfonyl 1,2,2-trifluoro-2-(1,1,2,2,2-pentafluoroethoxy)ethanesulfonate
PubChem CID87659826
Molecular FormulaC8H2F16O7S2
Molecular Weight578.20 g/mol
Exact Mass577.90
IUPAC Name[1,2,2-trifluoro-2-(1,1,2,2,2-pentafluoroethoxy)ethyl]sulfonyl 1,2,2-trifluoro-2-(1,1,2,2,2-pentafluoroethoxy)ethanesulfonate
SMILESO=S(=O)(OS(=O)(=O)C(F)C(F)(F)OC(F)(F)C(F)(F)F)C(F)C(F)(F)OC(F)(F)C(F)(F)F
InChIInChI=1S/C8H2F16O7S2/c9-1(3(11,12)29-7(21,22)5(15,16)17)32(25,26)31-33(27,28)2(10)4(13,14)30-8(23,24)6(18,19)20/h1-2H
InChIKeyKCLHTXXLNFQMGS-UHFFFAOYSA-N
XLogP3.78
TPSA95.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500578.20
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1,2,2,2-tetrafluoroethylsulfonyl 1,2,2,2-tetrafluoroethanesulfonate
CID 87660281
methyl 1,1,2,2-tetrafluoro-2-(1,1,2,2,2-pentafluoroethoxy)ethanesulfonate
CID 135210232
1,1,2,2,3,3,4,4-octafluoro-4-(1,1,2,2,2-pentafluoroethoxy)butane-1-sulfonic acid
CID 101454725
1-[[[[difluoro(1,1,2,2,2-pentafluoroethoxy)methoxy]-difluoromethoxy]-difluoromethoxy]-difluoromethoxy]-1,1,2,2,2-pentafluoroethane
CID 175196171
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
potassium (2R)-1,1,2-trifluoro-2-(1,1,2,2,2-pentafluoroethoxy)ethanesulfonate
CID 141152926
1,1,2,2-tetrafluoroethylsulfonyl 1,1,2,2-tetrafluoroethanesulfonate
CID 24775313
trifluoromethyl difluoromethanesulfonate
CID 154354026
1-[1,2-difluoro-2-(1,1,2,2,2-pentafluoroethoxy)ethoxy]-1,1,2,2,2-pentafluoroethane
CID 175740142
1,1,1,2,2,3,3-heptafluoro-3-(1,1,2,2,2-pentafluoroethoxy)propane
CID 10968705
1-chloro-1-(difluoromethoxy)-2,2,2-trifluoro-1-(1,1,2,2,2-pentafluoroethoxy)ethane
CID 150266243

Frequently Asked Questions

What is the IUPAC name of [1,2,2-trifluoro-2-(1,1,2,2,2-pentafluoroethoxy)ethyl]sulfonyl 1,2,2-trifluoro-2-(1,1,2,2,2-pentafluoroethoxy)ethanesulfonate?
The IUPAC name of [1,2,2-trifluoro-2-(1,1,2,2,2-pentafluoroethoxy)ethyl]sulfonyl 1,2,2-trifluoro-2-(1,1,2,2,2-pentafluoroethoxy)ethanesulfonate (CID 87659826) is [1,2,2-trifluoro-2-(1,1,2,2,2-pentafluoroethoxy)ethyl]sulfonyl 1,2,2-trifluoro-2-(1,1,2,2,2-pentafluoroethoxy)ethanesulfonate.
What is the SMILES notation for [1,2,2-trifluoro-2-(1,1,2,2,2-pentafluoroethoxy)ethyl]sulfonyl 1,2,2-trifluoro-2-(1,1,2,2,2-pentafluoroethoxy)ethanesulfonate?
The canonical SMILES for [1,2,2-trifluoro-2-(1,1,2,2,2-pentafluoroethoxy)ethyl]sulfonyl 1,2,2-trifluoro-2-(1,1,2,2,2-pentafluoroethoxy)ethanesulfonate is O=S(=O)(OS(=O)(=O)C(F)C(F)(F)OC(F)(F)C(F)(F)F)C(F)C(F)(F)OC(F)(F)C(F)(F)F.
What is the InChIKey of [1,2,2-trifluoro-2-(1,1,2,2,2-pentafluoroethoxy)ethyl]sulfonyl 1,2,2-trifluoro-2-(1,1,2,2,2-pentafluoroethoxy)ethanesulfonate?
The InChIKey is KCLHTXXLNFQMGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H2F16O7S2/c9-1(3(11,12)29-7(21,22)5(15,16)17)32(25,26)31-33(27,28)2(10)4(13,14)30-8(23,24)6(18,19)20/h1-2H.
What are the key properties of [1,2,2-trifluoro-2-(1,1,2,2,2-pentafluoroethoxy)ethyl]sulfonyl 1,2,2-trifluoro-2-(1,1,2,2,2-pentafluoroethoxy)ethanesulfonate?
[1,2,2-trifluoro-2-(1,1,2,2,2-pentafluoroethoxy)ethyl]sulfonyl 1,2,2-trifluoro-2-(1,1,2,2,2-pentafluoroethoxy)ethanesulfonate has a molecular weight of 578.20 g/mol, XLogP of 3.78, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1,2,2-trifluoro-2-(1,1,2,2,2-pentafluoroethoxy)ethyl]sulfonyl 1,2,2-trifluoro-2-(1,1,2,2,2-pentafluoroethoxy)ethanesulfonate is sourced from PubChem (CID 87659826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).