lithium 1,1,2,2,9,9,9-heptafluorononane-1-sulfonate

C9H12F7LiO3S — CID 141492633

IUPAClithium 1,1,2,2,9,9,9-heptafluorononane-1-sulfonate
SMILESO=S(=O)([O-])C(F)(F)C(F)(F)CCCCCCC(F)(F)F.[Li+]
InChIInChI=1S/C9H13F7O3S.Li/c10-7(11,9(15,16)20(17,18)19)5-3-1-2-4-6-8(12,13)14;/h1-6H2,(H,17,18,19);/q;+1/p-1
InChIKeyWTHXCTZBZDWXRB-UHFFFAOYSA-M
MW340.19 g/mol
LogP0.67
Rot. Bonds8

About lithium 1,1,2,2,9,9,9-heptafluorononane-1-sulfonate

lithium 1,1,2,2,9,9,9-heptafluorononane-1-sulfonate (PubChem CID 141492633) has the molecular formula C9H12F7LiO3S and a molecular weight of 340.19 g/mol. Its IUPAC name is lithium 1,1,2,2,9,9,9-heptafluorononane-1-sulfonate.

Molecular Properties

Compound Namelithium 1,1,2,2,9,9,9-heptafluorononane-1-sulfonate
PubChem CID141492633
Molecular FormulaC9H12F7LiO3S
Molecular Weight340.19 g/mol
Exact Mass340.06
IUPAC Namelithium 1,1,2,2,9,9,9-heptafluorononane-1-sulfonate
SMILESO=S(=O)([O-])C(F)(F)C(F)(F)CCCCCCC(F)(F)F.[Li+]
InChIInChI=1S/C9H13F7O3S.Li/c10-7(11,9(15,16)20(17,18)19)5-3-1-2-4-6-8(12,13)14;/h1-6H2,(H,17,18,19);/q;+1/p-1
InChIKeyWTHXCTZBZDWXRB-UHFFFAOYSA-M
XLogP0.67
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.19
LogP ≤ 50.67
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

1,1,2,2,11,11,11-heptafluoroundecane-1-sulfonate
CID 154492518
azanium 1,1,2,2,7,7,7-heptafluoroheptane-1-sulfonate
CID 141492423
1,1,2,2,8,8,8-heptafluorooctane-1-sulfonate;tetraethylazanium
CID 141492168
azanium 1,1,2,2,3,3,11,11,11-nonafluoroundecane-1-sulfonate
CID 141491973
azanium 1,1,2,2,3,3,8,8,8-nonafluorooctane-1-sulfonate
CID 141492323
1,1,2,2-tetrafluoro-8-hydroxyoctane-1-sulfonate
CID 58037006
sodium 1,1,2,2,3,3,4,4,5,5,11,11,11-tridecafluoroundecane-1-sulfonate
CID 141492470
azanium 1,1,2,2,5,5,5-heptafluoropentane-1-sulfonate
CID 141492025
dimethylazanium;1,1,2,2,3,3,10,10,10-nonafluorodecane-1-sulfonate
CID 141492551
1,1,2,2-tetrafluoro-5-hydroxypentane-1-sulfonate
CID 58036986
sodium 1,1,2,2-tetrafluorohexane-1-sulfonate
CID 122481287
1,1,2,2,3,3,9,9,9-nonafluorononane-1-sulfonate;pyridin-1-ium
CID 141492302

Frequently Asked Questions

What is the IUPAC name of lithium 1,1,2,2,9,9,9-heptafluorononane-1-sulfonate?
The IUPAC name of lithium 1,1,2,2,9,9,9-heptafluorononane-1-sulfonate (CID 141492633) is lithium 1,1,2,2,9,9,9-heptafluorononane-1-sulfonate.
What is the SMILES notation for lithium 1,1,2,2,9,9,9-heptafluorononane-1-sulfonate?
The canonical SMILES for lithium 1,1,2,2,9,9,9-heptafluorononane-1-sulfonate is O=S(=O)([O-])C(F)(F)C(F)(F)CCCCCCC(F)(F)F.[Li+].
What is the InChIKey of lithium 1,1,2,2,9,9,9-heptafluorononane-1-sulfonate?
The InChIKey is WTHXCTZBZDWXRB-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H13F7O3S.Li/c10-7(11,9(15,16)20(17,18)19)5-3-1-2-4-6-8(12,13)14;/h1-6H2,(H,17,18,19);/q;+1/p-1.
What are the key properties of lithium 1,1,2,2,9,9,9-heptafluorononane-1-sulfonate?
lithium 1,1,2,2,9,9,9-heptafluorononane-1-sulfonate has a molecular weight of 340.19 g/mol, XLogP of 0.67, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for lithium 1,1,2,2,9,9,9-heptafluorononane-1-sulfonate is sourced from PubChem (CID 141492633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).