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

C6F13KO3S — CID 23678874

IUPACpotassium 1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexane-1-sulfonate
SMILESO=S(=O)([O-])C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.[K+]
InChIInChI=1S/C6HF13O3S.K/c7-1(8,3(11,12)5(15,16)17)2(9,10)4(13,14)6(18,19)23(20,21)22;/h(H,20,21,22);/q;+1/p-1
InChIKeyRSCGQEBKFSGWJT-UHFFFAOYSA-M
MW438.20 g/mol
LogP0.23
Rot. Bonds5

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

potassium 1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexane-1-sulfonate (PubChem CID 23678874) has the molecular formula C6F13KO3S and a molecular weight of 438.20 g/mol. Its IUPAC name is potassium 1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexane-1-sulfonate.

Molecular Properties

Compound Namepotassium 1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexane-1-sulfonate
PubChem CID23678874
Molecular FormulaC6F13KO3S
Molecular Weight438.20 g/mol
Exact Mass437.90
IUPAC Namepotassium 1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexane-1-sulfonate
SMILESO=S(=O)([O-])C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.[K+]
InChIInChI=1S/C6HF13O3S.K/c7-1(8,3(11,12)5(15,16)17)2(9,10)4(13,14)6(18,19)23(20,21)22;/h(H,20,21,22);/q;+1/p-1
InChIKeyRSCGQEBKFSGWJT-UHFFFAOYSA-M
XLogP0.23
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.20
LogP ≤ 50.23
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'}

Analyze potassium 1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexane-1-sulfonate with MolForge

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Related Compounds

Perfluorohexanesulfonic Acid
CID 67734
Potassium perfluorobutanesulfonate
CID 23675274
Potassium perfluorooctanesulfonate
CID 23669238
Sodium perfluorohexanesulfonate
CID 23704962
Perfluorobutanesulfonate
CID 3741048
1-Hexanesulfonyl fluoride, 1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluoro-
CID 67918
1,1,2,2,3,3,4,4,5,5,6,6,6-Tridecafluorohexane-1-sulphonyl chloride
CID 100374
Perfluorohexanesulfonate
CID 16760155
1-Heptanesulfonyl fluoride, 1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoro-
CID 67635
1-Pentanesulfonyl fluoride, 1,1,2,2,3,3,4,4,5,5,5-undecafluoro-
CID 67816
Potassium 1,1,2,3,3,3-hexafluoro-2-(trifluoromethyl)propanesulphonate
CID 23662569
Cyclohexanesulfonic acid, 1,2,2,3,3,4,4,5,5,6,6-undecafluoro-, potassium salt (1:1)
CID 23668544

Frequently Asked Questions

What is the IUPAC name of potassium 1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexane-1-sulfonate?
The IUPAC name of potassium 1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexane-1-sulfonate (CID 23678874) is potassium 1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexane-1-sulfonate.
What is the SMILES notation for potassium 1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexane-1-sulfonate?
The canonical SMILES for potassium 1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexane-1-sulfonate is O=S(=O)([O-])C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.[K+].
What is the InChIKey of potassium 1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexane-1-sulfonate?
The InChIKey is RSCGQEBKFSGWJT-UHFFFAOYSA-M. The full InChI is InChI=1S/C6HF13O3S.K/c7-1(8,3(11,12)5(15,16)17)2(9,10)4(13,14)6(18,19)23(20,21)22;/h(H,20,21,22);/q;+1/p-1.
What are the key properties of potassium 1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexane-1-sulfonate?
potassium 1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexane-1-sulfonate has a molecular weight of 438.20 g/mol, XLogP of 0.23, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for potassium 1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexane-1-sulfonate is sourced from PubChem (CID 23678874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).