potassium 1,2,2,3,3,4,4,5,5,6,6-undecafluorocyclohexane-1-sulfonate

C6F11KO3S — CID 23668544

IUPACpotassium 1,2,2,3,3,4,4,5,5,6,6-undecafluorocyclohexane-1-sulfonate
SMILESO=S(=O)([O-])C1(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C1(F)F.[K+]
InChIInChI=1S/C6HF11O3S.K/c7-1(8)2(9,10)4(13,14)6(17,21(18,19)20)5(15,16)3(1,11)12;/h(H,18,19,20);/q;+1/p-1
InChIKeyIVGHATFHZBKRKP-UHFFFAOYSA-M
MW400.21 g/mol
LogP-0.61
Rot. Bonds1

About potassium 1,2,2,3,3,4,4,5,5,6,6-undecafluorocyclohexane-1-sulfonate

potassium 1,2,2,3,3,4,4,5,5,6,6-undecafluorocyclohexane-1-sulfonate (PubChem CID 23668544) has the molecular formula C6F11KO3S and a molecular weight of 400.21 g/mol. Its IUPAC name is potassium 1,2,2,3,3,4,4,5,5,6,6-undecafluorocyclohexane-1-sulfonate.

Molecular Properties

Compound Namepotassium 1,2,2,3,3,4,4,5,5,6,6-undecafluorocyclohexane-1-sulfonate
PubChem CID23668544
Molecular FormulaC6F11KO3S
Molecular Weight400.21 g/mol
Exact Mass399.90
IUPAC Namepotassium 1,2,2,3,3,4,4,5,5,6,6-undecafluorocyclohexane-1-sulfonate
SMILESO=S(=O)([O-])C1(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C1(F)F.[K+]
InChIInChI=1S/C6HF11O3S.K/c7-1(8)2(9,10)4(13,14)6(17,21(18,19)20)5(15,16)3(1,11)12;/h(H,18,19,20);/q;+1/p-1
InChIKeyIVGHATFHZBKRKP-UHFFFAOYSA-M
XLogP-0.61
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.21
LogP ≤ 5-0.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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 1,2,2,3,3,4,4,5,5,6,6-undecafluorocyclohexane-1-sulfonate?
The IUPAC name of potassium 1,2,2,3,3,4,4,5,5,6,6-undecafluorocyclohexane-1-sulfonate (CID 23668544) is potassium 1,2,2,3,3,4,4,5,5,6,6-undecafluorocyclohexane-1-sulfonate.
What is the SMILES notation for potassium 1,2,2,3,3,4,4,5,5,6,6-undecafluorocyclohexane-1-sulfonate?
The canonical SMILES for potassium 1,2,2,3,3,4,4,5,5,6,6-undecafluorocyclohexane-1-sulfonate is O=S(=O)([O-])C1(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C1(F)F.[K+].
What is the InChIKey of potassium 1,2,2,3,3,4,4,5,5,6,6-undecafluorocyclohexane-1-sulfonate?
The InChIKey is IVGHATFHZBKRKP-UHFFFAOYSA-M. The full InChI is InChI=1S/C6HF11O3S.K/c7-1(8)2(9,10)4(13,14)6(17,21(18,19)20)5(15,16)3(1,11)12;/h(H,18,19,20);/q;+1/p-1.
What are the key properties of potassium 1,2,2,3,3,4,4,5,5,6,6-undecafluorocyclohexane-1-sulfonate?
potassium 1,2,2,3,3,4,4,5,5,6,6-undecafluorocyclohexane-1-sulfonate has a molecular weight of 400.21 g/mol, XLogP of -0.61, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for potassium 1,2,2,3,3,4,4,5,5,6,6-undecafluorocyclohexane-1-sulfonate is sourced from PubChem (CID 23668544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).