1,1,2,2-tetrafluoro-2-[4-oxo-4-[1,1,2,2-tetrafluoro-2-(trioxidanylsulfanyl)ethoxy]butanoyl]oxyethanesulfonic acid

C8H6F8O10S2 — CID 58616413

IUPAC1,1,2,2-tetrafluoro-2-[4-oxo-4-[1,1,2,2-tetrafluoro-2-(trioxidanylsulfanyl)ethoxy]butanoyl]oxyethanesulfonic acid
SMILESO=C(CCC(=O)OC(F)(F)C(F)(F)S(=O)(=O)O)OC(F)(F)C(F)(F)SOOO
InChIInChI=1S/C8H6F8O10S2/c9-5(10,7(13,14)27-26-25-19)23-3(17)1-2-4(18)24-6(11,12)8(15,16)28(20,21)22/h19H,1-2H2,(H,20,21,22)
InChIKeyZKTYTWKQZOSEAN-UHFFFAOYSA-N
MW478.24 g/mol
LogP2.18
Rot. Bonds11

About 1,1,2,2-tetrafluoro-2-[4-oxo-4-[1,1,2,2-tetrafluoro-2-(trioxidanylsulfanyl)ethoxy]butanoyl]oxyethanesulfonic acid

1,1,2,2-tetrafluoro-2-[4-oxo-4-[1,1,2,2-tetrafluoro-2-(trioxidanylsulfanyl)ethoxy]butanoyl]oxyethanesulfonic acid (PubChem CID 58616413) has the molecular formula C8H6F8O10S2 and a molecular weight of 478.24 g/mol. Its IUPAC name is 1,1,2,2-tetrafluoro-2-[4-oxo-4-[1,1,2,2-tetrafluoro-2-(trioxidanylsulfanyl)ethoxy]butanoyl]oxyethanesulfonic acid.

Molecular Properties

Compound Name1,1,2,2-tetrafluoro-2-[4-oxo-4-[1,1,2,2-tetrafluoro-2-(trioxidanylsulfanyl)ethoxy]butanoyl]oxyethanesulfonic acid
PubChem CID58616413
Molecular FormulaC8H6F8O10S2
Molecular Weight478.24 g/mol
Exact Mass477.93
IUPAC Name1,1,2,2-tetrafluoro-2-[4-oxo-4-[1,1,2,2-tetrafluoro-2-(trioxidanylsulfanyl)ethoxy]butanoyl]oxyethanesulfonic acid
SMILESO=C(CCC(=O)OC(F)(F)C(F)(F)S(=O)(=O)O)OC(F)(F)C(F)(F)SOOO
InChIInChI=1S/C8H6F8O10S2/c9-5(10,7(13,14)27-26-25-19)23-3(17)1-2-4(18)24-6(11,12)8(15,16)28(20,21)22/h19H,1-2H2,(H,20,21,22)
InChIKeyZKTYTWKQZOSEAN-UHFFFAOYSA-N
XLogP2.18
TPSA145.66 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.24
LogP ≤ 52.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

1,1,2,2-tetrafluoro-2-[1,1,2,2-tetrafluoro-2-[4-[1,1,2,2-tetrafluoro-2-[1,1,2,2-tetrafluoro-2-(trioxidanylsulfanyl)ethoxy]ethyl]cyclohexyl]ethoxy]ethanesulfonic acid
CID 58616489
2-[4,7-diethyl-1,1,2,2,9,9,10,10-octafluoro-10-[1,1,2,2-tetrafluoro-2-(trioxidanylsulfanyl)ethoxy]decoxy]-1,1,2,2-tetrafluoroethanesulfonic acid
CID 58616475
1,1,2,2-tetrafluoro-2-(1-fluoroethenoxy)ethanesulfonic acid
CID 54011972
[difluoro(trioxidanylsulfanyl)methoxy]-difluoromethanesulfonic acid
CID 58819220
1,1,2,2,3,3,4,4-octafluoro-4-oxidoperoxysulfanylbutane-1-sulfonic acid
CID 58795331
2-(3,3-dihydroxypropoxy)-1,1,2,2-tetrafluoroethanesulfonic acid
CID 19938693
1,1,2,2-tetrafluoro-2-[1,1,2,2,3,3-hexafluoro-3-(1,2,2-trifluoroethenoxy)propoxy]ethanesulfonic acid
CID 22568765
1,1,2,2-tetrafluoro-2-(2,2,3,3,3-pentafluoropropoxy)ethanesulfonic acid
CID 14028422
2-[4-(adamantane-1-carbonyloxy)butoxy]-1,1,2,2-tetrafluoroethanesulfonic acid
CID 122518340
1,1-difluoro-N,N-dimethyl-1-(trioxidanylsulfanyl)methanesulfonamide
CID 59833728
lithium;hydride;1,1,2,2,2-pentafluoroethanesulfonic acid
CID 173036129
3,3,3-trifluoro-2-[4-oxo-4-[1,1,1-trifluoro-2-(trifluoromethyl)butan-2-yl]oxybutanoyl]oxy-2-(trifluoromethyl)propane-1-sulfonic acid
CID 134379923

Frequently Asked Questions

What is the IUPAC name of 1,1,2,2-tetrafluoro-2-[4-oxo-4-[1,1,2,2-tetrafluoro-2-(trioxidanylsulfanyl)ethoxy]butanoyl]oxyethanesulfonic acid?
The IUPAC name of 1,1,2,2-tetrafluoro-2-[4-oxo-4-[1,1,2,2-tetrafluoro-2-(trioxidanylsulfanyl)ethoxy]butanoyl]oxyethanesulfonic acid (CID 58616413) is 1,1,2,2-tetrafluoro-2-[4-oxo-4-[1,1,2,2-tetrafluoro-2-(trioxidanylsulfanyl)ethoxy]butanoyl]oxyethanesulfonic acid.
What is the SMILES notation for 1,1,2,2-tetrafluoro-2-[4-oxo-4-[1,1,2,2-tetrafluoro-2-(trioxidanylsulfanyl)ethoxy]butanoyl]oxyethanesulfonic acid?
The canonical SMILES for 1,1,2,2-tetrafluoro-2-[4-oxo-4-[1,1,2,2-tetrafluoro-2-(trioxidanylsulfanyl)ethoxy]butanoyl]oxyethanesulfonic acid is O=C(CCC(=O)OC(F)(F)C(F)(F)S(=O)(=O)O)OC(F)(F)C(F)(F)SOOO.
What is the InChIKey of 1,1,2,2-tetrafluoro-2-[4-oxo-4-[1,1,2,2-tetrafluoro-2-(trioxidanylsulfanyl)ethoxy]butanoyl]oxyethanesulfonic acid?
The InChIKey is ZKTYTWKQZOSEAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6F8O10S2/c9-5(10,7(13,14)27-26-25-19)23-3(17)1-2-4(18)24-6(11,12)8(15,16)28(20,21)22/h19H,1-2H2,(H,20,21,22).
What are the key properties of 1,1,2,2-tetrafluoro-2-[4-oxo-4-[1,1,2,2-tetrafluoro-2-(trioxidanylsulfanyl)ethoxy]butanoyl]oxyethanesulfonic acid?
1,1,2,2-tetrafluoro-2-[4-oxo-4-[1,1,2,2-tetrafluoro-2-(trioxidanylsulfanyl)ethoxy]butanoyl]oxyethanesulfonic acid has a molecular weight of 478.24 g/mol, XLogP of 2.18, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,2,2-tetrafluoro-2-[4-oxo-4-[1,1,2,2-tetrafluoro-2-(trioxidanylsulfanyl)ethoxy]butanoyl]oxyethanesulfonic acid is sourced from PubChem (CID 58616413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).