lithium 1,1,2,2,3,9,9,9-octafluorononane-1-sulfonate

C9H11F8LiO3S — CID 141492125

IUPAClithium 1,1,2,2,3,9,9,9-octafluorononane-1-sulfonate
SMILESO=S(=O)([O-])C(F)(F)C(F)(F)C(F)CCCCCC(F)(F)F.[Li+]
InChIInChI=1S/C9H12F8O3S.Li/c10-6(4-2-1-3-5-7(11,12)13)8(14,15)9(16,17)21(18,19)20;/h6H,1-5H2,(H,18,19,20);/q;+1/p-1
InChIKeyBIKDELDDLQLTBS-UHFFFAOYSA-M
MW358.18 g/mol
LogP0.61
Rot. Bonds8

About lithium 1,1,2,2,3,9,9,9-octafluorononane-1-sulfonate

lithium 1,1,2,2,3,9,9,9-octafluorononane-1-sulfonate (PubChem CID 141492125) has the molecular formula C9H11F8LiO3S and a molecular weight of 358.18 g/mol. Its IUPAC name is lithium 1,1,2,2,3,9,9,9-octafluorononane-1-sulfonate.

Molecular Properties

Compound Namelithium 1,1,2,2,3,9,9,9-octafluorononane-1-sulfonate
PubChem CID141492125
Molecular FormulaC9H11F8LiO3S
Molecular Weight358.18 g/mol
Exact Mass358.05
IUPAC Namelithium 1,1,2,2,3,9,9,9-octafluorononane-1-sulfonate
SMILESO=S(=O)([O-])C(F)(F)C(F)(F)C(F)CCCCCC(F)(F)F.[Li+]
InChIInChI=1S/C9H12F8O3S.Li/c10-6(4-2-1-3-5-7(11,12)13)8(14,15)9(16,17)21(18,19)20;/h6H,1-5H2,(H,18,19,20);/q;+1/p-1
InChIKeyBIKDELDDLQLTBS-UHFFFAOYSA-M
XLogP0.61
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.18
LogP ≤ 50.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

lithium 1,1,2,2,3,3,4,4,5,11,11,11-dodecafluoroundecane-1-sulfonate
CID 141492467
lithium 1,1,2,12,12,12-hexafluorododecane-1-sulfonate
CID 141492430
potassium 1,1,2,9,9,9-hexafluorononane-1-sulfonate
CID 141492670
N-methylmethanamine;1,1,2,2,3,12,12,12-octafluorododecane-1-sulfonic acid
CID 171922644
1,1,2,2,3,3,4,4,5,5,6,11,11,11-tetradecafluoroundecane-1-sulfonate;tetraethylazanium
CID 141492397
N-methylmethanamine;1,1,2,2,3,8,8,8-octafluorooctane-1-sulfonic acid
CID 171922879
azane;1,1,2,2,3,3,4,4,5,12,12,12-dodecafluorododecane-1-sulfonic acid
CID 175157494
1,1,2,2,11,11,11-heptafluoroundecane-1-sulfonate
CID 154492518
lithium 1,1,2,2,9,9,9-heptafluorononane-1-sulfonate
CID 141492633
potassium 1,8,8,8-tetrafluorooctane-1-sulfonate
CID 141491902
potassium 1,1,2,2,3,3,4,4,5,5,6,6,7,10,10,10-hexadecafluorodecane-1-sulfonate
CID 141492503
1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,12,12,12-octadecafluorododecane-1-sulfonate;tetraethylazanium
CID 141492366

Frequently Asked Questions

What is the IUPAC name of lithium 1,1,2,2,3,9,9,9-octafluorononane-1-sulfonate?
The IUPAC name of lithium 1,1,2,2,3,9,9,9-octafluorononane-1-sulfonate (CID 141492125) is lithium 1,1,2,2,3,9,9,9-octafluorononane-1-sulfonate.
What is the SMILES notation for lithium 1,1,2,2,3,9,9,9-octafluorononane-1-sulfonate?
The canonical SMILES for lithium 1,1,2,2,3,9,9,9-octafluorononane-1-sulfonate is O=S(=O)([O-])C(F)(F)C(F)(F)C(F)CCCCCC(F)(F)F.[Li+].
What is the InChIKey of lithium 1,1,2,2,3,9,9,9-octafluorononane-1-sulfonate?
The InChIKey is BIKDELDDLQLTBS-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H12F8O3S.Li/c10-6(4-2-1-3-5-7(11,12)13)8(14,15)9(16,17)21(18,19)20;/h6H,1-5H2,(H,18,19,20);/q;+1/p-1.
What are the key properties of lithium 1,1,2,2,3,9,9,9-octafluorononane-1-sulfonate?
lithium 1,1,2,2,3,9,9,9-octafluorononane-1-sulfonate has a molecular weight of 358.18 g/mol, XLogP of 0.61, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for lithium 1,1,2,2,3,9,9,9-octafluorononane-1-sulfonate is sourced from PubChem (CID 141492125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).