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

C6F13LiO3S — CID 23684611

IUPAClithium 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.[Li+]
InChIInChI=1S/C6HF13O3S.Li/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
InChIKeyVAXNCPZUCRECEW-UHFFFAOYSA-M
MW406.05 g/mol
LogP0.23
Rot. Bonds5

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

lithium 1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexane-1-sulfonate (PubChem CID 23684611) has the molecular formula C6F13LiO3S and a molecular weight of 406.05 g/mol. Its IUPAC name is lithium 1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexane-1-sulfonate.

Molecular Properties

Compound Namelithium 1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexane-1-sulfonate
PubChem CID23684611
Molecular FormulaC6F13LiO3S
Molecular Weight406.05 g/mol
Exact Mass405.95
IUPAC Namelithium 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.[Li+]
InChIInChI=1S/C6HF13O3S.Li/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
InChIKeyVAXNCPZUCRECEW-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 ≤ 500406.05
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 lithium 1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexane-1-sulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Perfluorohexanesulfonic Acid
CID 67734
Lithium (perfluorooctane)sulfonate
CID 23677927
Potassium perfluorohexanesulfonate
CID 23678874
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 perfluoroheptanesulfonate
CID 23668634
1-Pentanesulfonic acid, 1,1,2,2,3,3,4,4,5,5,5-undecafluoro-, potassium salt (1:1)
CID 23678875

Frequently Asked Questions

What is the IUPAC name of lithium 1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexane-1-sulfonate?
The IUPAC name of lithium 1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexane-1-sulfonate (CID 23684611) is lithium 1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexane-1-sulfonate.
What is the SMILES notation for lithium 1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexane-1-sulfonate?
The canonical SMILES for lithium 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.[Li+].
What is the InChIKey of lithium 1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexane-1-sulfonate?
The InChIKey is VAXNCPZUCRECEW-UHFFFAOYSA-M. The full InChI is InChI=1S/C6HF13O3S.Li/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 lithium 1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexane-1-sulfonate?
lithium 1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexane-1-sulfonate has a molecular weight of 406.05 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 lithium 1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexane-1-sulfonate is sourced from PubChem (CID 23684611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).