potassium 1,1,2,2-tetrafluoro-2-[1,1,2,2-tetrafluoro-2-(2,3,5,6-tetrafluorophenyl)sulfonylethoxy]ethanesulfonate

C10HF12KO6S2 — CID 140813341

IUPACpotassium 1,1,2,2-tetrafluoro-2-[1,1,2,2-tetrafluoro-2-(2,3,5,6-tetrafluorophenyl)sulfonylethoxy]ethanesulfonate
SMILESO=S(=O)([O-])C(F)(F)C(F)(F)OC(F)(F)C(F)(F)S(=O)(=O)c1c(F)c(F)cc(F)c1F.[K+]
InChIInChI=1S/C10H2F12O6S2.K/c11-2-1-3(12)5(14)6(4(2)13)29(23,24)9(19,20)7(15,16)28-8(17,18)10(21,22)30(25,26)27;/h1H,(H,25,26,27);/q;+1/p-1
InChIKeyIDHWZQBASQFENS-UHFFFAOYSA-M
MW548.32 g/mol
LogP-0.05
Rot. Bonds7

About potassium 1,1,2,2-tetrafluoro-2-[1,1,2,2-tetrafluoro-2-(2,3,5,6-tetrafluorophenyl)sulfonylethoxy]ethanesulfonate

potassium 1,1,2,2-tetrafluoro-2-[1,1,2,2-tetrafluoro-2-(2,3,5,6-tetrafluorophenyl)sulfonylethoxy]ethanesulfonate (PubChem CID 140813341) has the molecular formula C10HF12KO6S2 and a molecular weight of 548.32 g/mol. Its IUPAC name is potassium 1,1,2,2-tetrafluoro-2-[1,1,2,2-tetrafluoro-2-(2,3,5,6-tetrafluorophenyl)sulfonylethoxy]ethanesulfonate.

Molecular Properties

Compound Namepotassium 1,1,2,2-tetrafluoro-2-[1,1,2,2-tetrafluoro-2-(2,3,5,6-tetrafluorophenyl)sulfonylethoxy]ethanesulfonate
PubChem CID140813341
Molecular FormulaC10HF12KO6S2
Molecular Weight548.32 g/mol
Exact Mass547.87
IUPAC Namepotassium 1,1,2,2-tetrafluoro-2-[1,1,2,2-tetrafluoro-2-(2,3,5,6-tetrafluorophenyl)sulfonylethoxy]ethanesulfonate
SMILESO=S(=O)([O-])C(F)(F)C(F)(F)OC(F)(F)C(F)(F)S(=O)(=O)c1c(F)c(F)cc(F)c1F.[K+]
InChIInChI=1S/C10H2F12O6S2.K/c11-2-1-3(12)5(14)6(4(2)13)29(23,24)9(19,20)7(15,16)28-8(17,18)10(21,22)30(25,26)27;/h1H,(H,25,26,27);/q;+1/p-1
InChIKeyIDHWZQBASQFENS-UHFFFAOYSA-M
XLogP-0.05
TPSA100.57 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.32
LogP ≤ 5-0.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of potassium 1,1,2,2-tetrafluoro-2-[1,1,2,2-tetrafluoro-2-(2,3,5,6-tetrafluorophenyl)sulfonylethoxy]ethanesulfonate?
The IUPAC name of potassium 1,1,2,2-tetrafluoro-2-[1,1,2,2-tetrafluoro-2-(2,3,5,6-tetrafluorophenyl)sulfonylethoxy]ethanesulfonate (CID 140813341) is potassium 1,1,2,2-tetrafluoro-2-[1,1,2,2-tetrafluoro-2-(2,3,5,6-tetrafluorophenyl)sulfonylethoxy]ethanesulfonate.
What is the SMILES notation for potassium 1,1,2,2-tetrafluoro-2-[1,1,2,2-tetrafluoro-2-(2,3,5,6-tetrafluorophenyl)sulfonylethoxy]ethanesulfonate?
The canonical SMILES for potassium 1,1,2,2-tetrafluoro-2-[1,1,2,2-tetrafluoro-2-(2,3,5,6-tetrafluorophenyl)sulfonylethoxy]ethanesulfonate is O=S(=O)([O-])C(F)(F)C(F)(F)OC(F)(F)C(F)(F)S(=O)(=O)c1c(F)c(F)cc(F)c1F.[K+].
What is the InChIKey of potassium 1,1,2,2-tetrafluoro-2-[1,1,2,2-tetrafluoro-2-(2,3,5,6-tetrafluorophenyl)sulfonylethoxy]ethanesulfonate?
The InChIKey is IDHWZQBASQFENS-UHFFFAOYSA-M. The full InChI is InChI=1S/C10H2F12O6S2.K/c11-2-1-3(12)5(14)6(4(2)13)29(23,24)9(19,20)7(15,16)28-8(17,18)10(21,22)30(25,26)27;/h1H,(H,25,26,27);/q;+1/p-1.
What are the key properties of potassium 1,1,2,2-tetrafluoro-2-[1,1,2,2-tetrafluoro-2-(2,3,5,6-tetrafluorophenyl)sulfonylethoxy]ethanesulfonate?
potassium 1,1,2,2-tetrafluoro-2-[1,1,2,2-tetrafluoro-2-(2,3,5,6-tetrafluorophenyl)sulfonylethoxy]ethanesulfonate has a molecular weight of 548.32 g/mol, XLogP of -0.05, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for potassium 1,1,2,2-tetrafluoro-2-[1,1,2,2-tetrafluoro-2-(2,3,5,6-tetrafluorophenyl)sulfonylethoxy]ethanesulfonate is sourced from PubChem (CID 140813341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).