lithium 1,1,2,2,3,3,4,4,5-nonafluorohexane-1-sulfonate

C6H4F9LiO3S — CID 122481409

IUPAClithium 1,1,2,2,3,3,4,4,5-nonafluorohexane-1-sulfonate
SMILESCC(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)[O-].[Li+]
InChIInChI=1S/C6H5F9O3S.Li/c1-2(7)3(8,9)4(10,11)5(12,13)6(14,15)19(16,17)18;/h2H,1H3,(H,16,17,18);/q;+1/p-1
InChIKeySCIFJAMAIBYKQF-UHFFFAOYSA-M
MW334.09 g/mol
LogP-0.61
Rot. Bonds5

About lithium 1,1,2,2,3,3,4,4,5-nonafluorohexane-1-sulfonate

lithium 1,1,2,2,3,3,4,4,5-nonafluorohexane-1-sulfonate (PubChem CID 122481409) has the molecular formula C6H4F9LiO3S and a molecular weight of 334.09 g/mol. Its IUPAC name is lithium 1,1,2,2,3,3,4,4,5-nonafluorohexane-1-sulfonate.

Molecular Properties

Compound Namelithium 1,1,2,2,3,3,4,4,5-nonafluorohexane-1-sulfonate
PubChem CID122481409
Molecular FormulaC6H4F9LiO3S
Molecular Weight334.09 g/mol
Exact Mass333.99
IUPAC Namelithium 1,1,2,2,3,3,4,4,5-nonafluorohexane-1-sulfonate
SMILESCC(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)[O-].[Li+]
InChIInChI=1S/C6H5F9O3S.Li/c1-2(7)3(8,9)4(10,11)5(12,13)6(14,15)19(16,17)18;/h2H,1H3,(H,16,17,18);/q;+1/p-1
InChIKeySCIFJAMAIBYKQF-UHFFFAOYSA-M
XLogP-0.61
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.09
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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Related Compounds

potassium 1,1,2,2,3,3,4,4,5-nonafluorohexane-1-sulfonate
CID 122481270
sodium 1,1,2,2,3,3,4,4,5,5,6,6,7-tridecafluorooctane-1-sulfonate
CID 122480897
potassium 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8-pentadecafluorononane-1-sulfonate
CID 122481814
sodium 1,1,2,2,3,3,4-heptafluoropentane-1-sulfonate
CID 122480955
potassium 1,1,2,2,3-pentafluorobutane-1-sulfonate
CID 122480963
potassium 1,1,2,2,3,3,4,4,5,5,6,6,7,7-tetradecafluoroheptane-1-sulfonate
CID 122481984
1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-hexadecafluorooctane-1,8-disulfonate
CID 58716102
1,1,2,2,3,3,4,4,5,5-decafluoropentane-1,5-disulfonate
CID 58716100
sodium 1,1,2,2,3,3,4,4,5,5,6,6,7,8,8,8-hexadecafluorooctane-1-sulfonate
CID 141492086
dimethylazanium;1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,11,11,11-docosafluoroundecane-1-sulfonate
CID 141492620
potassium 1,1,2,2,3,3,4,4,5,5,6,6,7-tridecafluorodecane-1-sulfonate
CID 122481694
1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11-docosafluoroundecane-1-sulfonate;tetraethylazanium
CID 122481988

Frequently Asked Questions

What is the IUPAC name of lithium 1,1,2,2,3,3,4,4,5-nonafluorohexane-1-sulfonate?
The IUPAC name of lithium 1,1,2,2,3,3,4,4,5-nonafluorohexane-1-sulfonate (CID 122481409) is lithium 1,1,2,2,3,3,4,4,5-nonafluorohexane-1-sulfonate.
What is the SMILES notation for lithium 1,1,2,2,3,3,4,4,5-nonafluorohexane-1-sulfonate?
The canonical SMILES for lithium 1,1,2,2,3,3,4,4,5-nonafluorohexane-1-sulfonate is CC(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)[O-].[Li+].
What is the InChIKey of lithium 1,1,2,2,3,3,4,4,5-nonafluorohexane-1-sulfonate?
The InChIKey is SCIFJAMAIBYKQF-UHFFFAOYSA-M. The full InChI is InChI=1S/C6H5F9O3S.Li/c1-2(7)3(8,9)4(10,11)5(12,13)6(14,15)19(16,17)18;/h2H,1H3,(H,16,17,18);/q;+1/p-1.
What are the key properties of lithium 1,1,2,2,3,3,4,4,5-nonafluorohexane-1-sulfonate?
lithium 1,1,2,2,3,3,4,4,5-nonafluorohexane-1-sulfonate has a molecular weight of 334.09 g/mol, XLogP of -0.61, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for lithium 1,1,2,2,3,3,4,4,5-nonafluorohexane-1-sulfonate is sourced from PubChem (CID 122481409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).