1,1,2,2-tetrafluoro-2-[4-(1,1,2,2-tetrafluoro-2-oxidoperoxysulfanylethyl)sulfanylbutylsulfanyl]ethanesulfonate

C8H8F8O6S4-2 — CID 58616416

IUPAC1,1,2,2-tetrafluoro-2-[4-(1,1,2,2-tetrafluoro-2-oxidoperoxysulfanylethyl)sulfanylbutylsulfanyl]ethanesulfonate
SMILESO=S(=O)([O-])C(F)(F)C(F)(F)SCCCCSC(F)(F)C(F)(F)SOO[O-]
InChIInChI=1S/C8H10F8O6S4/c9-5(10,6(11,12)25-22-21-17)23-3-1-2-4-24-7(13,14)8(15,16)26(18,19)20/h17H,1-4H2,(H,18,19,20)/p-2
InChIKeyPSSZWTOCKHZQSS-UHFFFAOYSA-L
MW480.40 g/mol
LogP3.02
Rot. Bonds13

About 1,1,2,2-tetrafluoro-2-[4-(1,1,2,2-tetrafluoro-2-oxidoperoxysulfanylethyl)sulfanylbutylsulfanyl]ethanesulfonate

1,1,2,2-tetrafluoro-2-[4-(1,1,2,2-tetrafluoro-2-oxidoperoxysulfanylethyl)sulfanylbutylsulfanyl]ethanesulfonate (PubChem CID 58616416) has the molecular formula C8H8F8O6S4-2 and a molecular weight of 480.40 g/mol. Its IUPAC name is 1,1,2,2-tetrafluoro-2-[4-(1,1,2,2-tetrafluoro-2-oxidoperoxysulfanylethyl)sulfanylbutylsulfanyl]ethanesulfonate.

Molecular Properties

Compound Name1,1,2,2-tetrafluoro-2-[4-(1,1,2,2-tetrafluoro-2-oxidoperoxysulfanylethyl)sulfanylbutylsulfanyl]ethanesulfonate
PubChem CID58616416
Molecular FormulaC8H8F8O6S4-2
Molecular Weight480.40 g/mol
Exact Mass479.91
IUPAC Name1,1,2,2-tetrafluoro-2-[4-(1,1,2,2-tetrafluoro-2-oxidoperoxysulfanylethyl)sulfanylbutylsulfanyl]ethanesulfonate
SMILESO=S(=O)([O-])C(F)(F)C(F)(F)SCCCCSC(F)(F)C(F)(F)SOO[O-]
InChIInChI=1S/C8H10F8O6S4/c9-5(10,6(11,12)25-22-21-17)23-3-1-2-4-24-7(13,14)8(15,16)26(18,19)20/h17H,1-4H2,(H,18,19,20)/p-2
InChIKeyPSSZWTOCKHZQSS-UHFFFAOYSA-L
XLogP3.02
TPSA98.72 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.40
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

1,3-Bis(trifluoromethylsulfonyl)propane
CID 15461218
1,1,1,2,2,3,3-Heptafluoro-4-(2,2,3,3,4,4,4-heptafluorobutylsulfonylmethylsulfonyl)butane
CID 20471426
1,1,1-Trifluoro-3-(3,3,3-trifluoropropylsulfonyl)propane
CID 54254745
1,1,1-Trifluoro-4-(2,2,2-trifluoroethylsulfonyl)butane
CID 58220269
1,1,2,2-Tetrafluoro-2-[4-[1,1,2,2-tetrafluoro-2-(trioxidanylsulfanyl)ethyl]sulfanylbutylsulfanyl]ethanesulfonic acid
CID 58616417
1,1,1,2,2,3,3,4,4-Nonafluoro-4-[1,1,2,2,4,4,4-heptafluorobutylsulfonyl(2,2,3,3,4,4,4-heptafluorobutylsulfonyl)methyl]sulfonylbutane
CID 59409389
1,1,1,2,2,3,3,4,4-Nonafluoro-4-[2,2,3,3,4,4,4-heptafluorobutylsulfonyl(2,2,4,4,4-pentafluorobutylsulfonyl)methyl]sulfonylbutane
CID 59409396
CID 59584253
CID 59584253
1,1,1,4,4,4-Hexafluoro-2-[trifluoromethylsulfonyl(3,3,3-trifluoropropylsulfonyl)methyl]sulfonylbutane
CID 59584328
Diethyl-[4-(trifluoromethylsulfonyloxysulfonyl)butyl]sulfanium
CID 87059926
1,1,1-Trifluoro-4-(4,4,4-trifluorobutylsulfonyl)butane
CID 87090137
1,2,3-Tris(trifluoromethylsulfonyl)propane
CID 87286085

Frequently Asked Questions

What is the IUPAC name of 1,1,2,2-tetrafluoro-2-[4-(1,1,2,2-tetrafluoro-2-oxidoperoxysulfanylethyl)sulfanylbutylsulfanyl]ethanesulfonate?
The IUPAC name of 1,1,2,2-tetrafluoro-2-[4-(1,1,2,2-tetrafluoro-2-oxidoperoxysulfanylethyl)sulfanylbutylsulfanyl]ethanesulfonate (CID 58616416) is 1,1,2,2-tetrafluoro-2-[4-(1,1,2,2-tetrafluoro-2-oxidoperoxysulfanylethyl)sulfanylbutylsulfanyl]ethanesulfonate.
What is the SMILES notation for 1,1,2,2-tetrafluoro-2-[4-(1,1,2,2-tetrafluoro-2-oxidoperoxysulfanylethyl)sulfanylbutylsulfanyl]ethanesulfonate?
The canonical SMILES for 1,1,2,2-tetrafluoro-2-[4-(1,1,2,2-tetrafluoro-2-oxidoperoxysulfanylethyl)sulfanylbutylsulfanyl]ethanesulfonate is O=S(=O)([O-])C(F)(F)C(F)(F)SCCCCSC(F)(F)C(F)(F)SOO[O-].
What is the InChIKey of 1,1,2,2-tetrafluoro-2-[4-(1,1,2,2-tetrafluoro-2-oxidoperoxysulfanylethyl)sulfanylbutylsulfanyl]ethanesulfonate?
The InChIKey is PSSZWTOCKHZQSS-UHFFFAOYSA-L. The full InChI is InChI=1S/C8H10F8O6S4/c9-5(10,6(11,12)25-22-21-17)23-3-1-2-4-24-7(13,14)8(15,16)26(18,19)20/h17H,1-4H2,(H,18,19,20)/p-2.
What are the key properties of 1,1,2,2-tetrafluoro-2-[4-(1,1,2,2-tetrafluoro-2-oxidoperoxysulfanylethyl)sulfanylbutylsulfanyl]ethanesulfonate?
1,1,2,2-tetrafluoro-2-[4-(1,1,2,2-tetrafluoro-2-oxidoperoxysulfanylethyl)sulfanylbutylsulfanyl]ethanesulfonate has a molecular weight of 480.40 g/mol, XLogP of 3.02, 13 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,2,2-tetrafluoro-2-[4-(1,1,2,2-tetrafluoro-2-oxidoperoxysulfanylethyl)sulfanylbutylsulfanyl]ethanesulfonate is sourced from PubChem (CID 58616416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).