1,1,2,2,3,3,4,4-octafluoro-4-oxidoperoxysulfanylbutane-1-sulfonic acid

C4HF8O6S2- — CID 58795331

IUPAC1,1,2,2,3,3,4,4-octafluoro-4-oxidoperoxysulfanylbutane-1-sulfonic acid
SMILESO=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)SOO[O-]
InChIInChI=1S/C4H2F8O6S2/c5-1(6,3(9,10)19-18-17-13)2(7,8)4(11,12)20(14,15)16/h13H,(H,14,15,16)/p-1
InChIKeyQZKUUQFRBAFOPC-UHFFFAOYSA-M
MW361.16 g/mol
LogP1.20
Rot. Bonds7

About 1,1,2,2,3,3,4,4-octafluoro-4-oxidoperoxysulfanylbutane-1-sulfonic acid

1,1,2,2,3,3,4,4-octafluoro-4-oxidoperoxysulfanylbutane-1-sulfonic acid (PubChem CID 58795331) has the molecular formula C4HF8O6S2- and a molecular weight of 361.16 g/mol. Its IUPAC name is 1,1,2,2,3,3,4,4-octafluoro-4-oxidoperoxysulfanylbutane-1-sulfonic acid.

Molecular Properties

Compound Name1,1,2,2,3,3,4,4-octafluoro-4-oxidoperoxysulfanylbutane-1-sulfonic acid
PubChem CID58795331
Molecular FormulaC4HF8O6S2-
Molecular Weight361.16 g/mol
Exact Mass360.91
IUPAC Name1,1,2,2,3,3,4,4-octafluoro-4-oxidoperoxysulfanylbutane-1-sulfonic acid
SMILESO=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)SOO[O-]
InChIInChI=1S/C4H2F8O6S2/c5-1(6,3(9,10)19-18-17-13)2(7,8)4(11,12)20(14,15)16/h13H,(H,14,15,16)/p-1
InChIKeyQZKUUQFRBAFOPC-UHFFFAOYSA-M
XLogP1.20
TPSA95.89 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.16
LogP ≤ 51.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-(1,1,2,2,3,3-hexafluoro-3-oxidoperoxysulfanylpropyl)sulfonylpiperidine
CID 59672420
methylsulfanylmethane;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonic acid
CID 162540843
2,2,3,3-tetrafluoro-3-oxidoperoxysulfanylpropanoyl fluoride
CID 58852794
1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonic acid;stibane
CID 173196652
2,2,3,3,4,4-hexafluorobutane-1,1,1,4-tetrasulfonic acid
CID 87431727
potassium;1,1,2,2,3,3-hexafluoropropane-1,3-disulfonic acid;hydride
CID 173109555
methyl 1,1,2,2-tetrafluoro-2-(1,1,2,2-tetrafluoro-2-oxidoperoxysulfanylethoxy)ethanesulfonate
CID 20758401
1,1,2,2,3,3,4,4,5,5,5-undecafluoropentane-1-sulfonic acid;hydrofluoride
CID 174742552
sodium perfluoroheptanesulfonate
CID 87558139
methanol;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonic acid
CID 144756171
1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexane-1-sulfonic acid;zirconium
CID 174978551
gallane;1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonic acid
CID 173196655

Frequently Asked Questions

What is the IUPAC name of 1,1,2,2,3,3,4,4-octafluoro-4-oxidoperoxysulfanylbutane-1-sulfonic acid?
The IUPAC name of 1,1,2,2,3,3,4,4-octafluoro-4-oxidoperoxysulfanylbutane-1-sulfonic acid (CID 58795331) is 1,1,2,2,3,3,4,4-octafluoro-4-oxidoperoxysulfanylbutane-1-sulfonic acid.
What is the SMILES notation for 1,1,2,2,3,3,4,4-octafluoro-4-oxidoperoxysulfanylbutane-1-sulfonic acid?
The canonical SMILES for 1,1,2,2,3,3,4,4-octafluoro-4-oxidoperoxysulfanylbutane-1-sulfonic acid is O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)SOO[O-].
What is the InChIKey of 1,1,2,2,3,3,4,4-octafluoro-4-oxidoperoxysulfanylbutane-1-sulfonic acid?
The InChIKey is QZKUUQFRBAFOPC-UHFFFAOYSA-M. The full InChI is InChI=1S/C4H2F8O6S2/c5-1(6,3(9,10)19-18-17-13)2(7,8)4(11,12)20(14,15)16/h13H,(H,14,15,16)/p-1.
What are the key properties of 1,1,2,2,3,3,4,4-octafluoro-4-oxidoperoxysulfanylbutane-1-sulfonic acid?
1,1,2,2,3,3,4,4-octafluoro-4-oxidoperoxysulfanylbutane-1-sulfonic acid has a molecular weight of 361.16 g/mol, XLogP of 1.20, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,2,2,3,3,4,4-octafluoro-4-oxidoperoxysulfanylbutane-1-sulfonic acid is sourced from PubChem (CID 58795331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).