lithium 1,1,2,2,3,3,4,4,5,5,6,6,7-tridecafluorododecane-1-sulfonate

C12H12F13LiO3S — CID 122481588

IUPAClithium 1,1,2,2,3,3,4,4,5,5,6,6,7-tridecafluorododecane-1-sulfonate
SMILESCCCCCC(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)[O-].[Li+]
InChIInChI=1S/C12H13F13O3S.Li/c1-2-3-4-5-6(13)7(14,15)8(16,17)9(18,19)10(20,21)11(22,23)12(24,25)29(26,27)28;/h6H,2-5H2,1H3,(H,26,27,28);/q;+1/p-1
InChIKeyGBGQHQYDDDRJPJ-UHFFFAOYSA-M
MW490.21 g/mol
LogP2.22
Rot. Bonds11

About lithium 1,1,2,2,3,3,4,4,5,5,6,6,7-tridecafluorododecane-1-sulfonate

lithium 1,1,2,2,3,3,4,4,5,5,6,6,7-tridecafluorododecane-1-sulfonate (PubChem CID 122481588) has the molecular formula C12H12F13LiO3S and a molecular weight of 490.21 g/mol. Its IUPAC name is lithium 1,1,2,2,3,3,4,4,5,5,6,6,7-tridecafluorododecane-1-sulfonate.

Molecular Properties

Compound Namelithium 1,1,2,2,3,3,4,4,5,5,6,6,7-tridecafluorododecane-1-sulfonate
PubChem CID122481588
Molecular FormulaC12H12F13LiO3S
Molecular Weight490.21 g/mol
Exact Mass490.05
IUPAC Namelithium 1,1,2,2,3,3,4,4,5,5,6,6,7-tridecafluorododecane-1-sulfonate
SMILESCCCCCC(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)[O-].[Li+]
InChIInChI=1S/C12H13F13O3S.Li/c1-2-3-4-5-6(13)7(14,15)8(16,17)9(18,19)10(20,21)11(22,23)12(24,25)29(26,27)28;/h6H,2-5H2,1H3,(H,26,27,28);/q;+1/p-1
InChIKeyGBGQHQYDDDRJPJ-UHFFFAOYSA-M
XLogP2.22
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.21
LogP ≤ 52.22
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'}

Analyze lithium 1,1,2,2,3,3,4,4,5,5,6,6,7-tridecafluorododecane-1-sulfonate with MolForge

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Launch Full Analysis

Related Compounds

tetraethylazanium;1,1,2,2,3,3,4,4,5,5,6-undecafluorodecane-1-sulfonate
CID 122481847
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-heptafluorododecane-1-sulfonate;tetraethylazanium
CID 122482084
1,1,2,2,3,3,4,4,5,5,6-undecafluorododecane-1-sulfonic acid
CID 122480856
1,1,2,2,3,3,4,4,5,5,6,11,11,11-tetradecafluoroundecane-1-sulfonate;tetraethylazanium
CID 141492397
1,1,2,2,3,3,4,4,5,5,6,6,7,7,8-pentadecafluoroundecane-1-sulfonate;tetraethylazanium
CID 122481866
lithium 1,1,2,2,3,3,4,4,5,11,11,11-dodecafluoroundecane-1-sulfonate
CID 141492467
1,1,2,2,3,3,4,4,5,5,6,10,10,10-tetradecafluorodecane-1-sulfonate;tetraethylazanium
CID 141492276
1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,12,12,12-octadecafluorododecane-1-sulfonate;tetraethylazanium
CID 141492366
potassium 1,1,2,2,3,3,4,4,5,5,6,6,7,10,10,10-hexadecafluorodecane-1-sulfonate
CID 141492503
1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,11,11,11-octadecafluoroundecane-1-sulfonate;tetraethylazanium
CID 141492292
1,1,2,2,3,3,4-heptafluorononane-1-sulfonic acid
CID 122480823

Frequently Asked Questions

What is the IUPAC name of lithium 1,1,2,2,3,3,4,4,5,5,6,6,7-tridecafluorododecane-1-sulfonate?
The IUPAC name of lithium 1,1,2,2,3,3,4,4,5,5,6,6,7-tridecafluorododecane-1-sulfonate (CID 122481588) is lithium 1,1,2,2,3,3,4,4,5,5,6,6,7-tridecafluorododecane-1-sulfonate.
What is the SMILES notation for lithium 1,1,2,2,3,3,4,4,5,5,6,6,7-tridecafluorododecane-1-sulfonate?
The canonical SMILES for lithium 1,1,2,2,3,3,4,4,5,5,6,6,7-tridecafluorododecane-1-sulfonate is CCCCCC(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)[O-].[Li+].
What is the InChIKey of lithium 1,1,2,2,3,3,4,4,5,5,6,6,7-tridecafluorododecane-1-sulfonate?
The InChIKey is GBGQHQYDDDRJPJ-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H13F13O3S.Li/c1-2-3-4-5-6(13)7(14,15)8(16,17)9(18,19)10(20,21)11(22,23)12(24,25)29(26,27)28;/h6H,2-5H2,1H3,(H,26,27,28);/q;+1/p-1.
What are the key properties of lithium 1,1,2,2,3,3,4,4,5,5,6,6,7-tridecafluorododecane-1-sulfonate?
lithium 1,1,2,2,3,3,4,4,5,5,6,6,7-tridecafluorododecane-1-sulfonate has a molecular weight of 490.21 g/mol, XLogP of 2.22, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for lithium 1,1,2,2,3,3,4,4,5,5,6,6,7-tridecafluorododecane-1-sulfonate is sourced from PubChem (CID 122481588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).