lithium 2-cyanoethanesulfonate

C3H4LiNO3S — CID 155666009

IUPAClithium 2-cyanoethanesulfonate
SMILESN#CCCS(=O)(=O)[O-].[Li+]
InChIInChI=1S/C3H5NO3S.Li/c4-2-1-3-8(5,6)7;/h1,3H2,(H,5,6,7);/q;+1/p-1
InChIKeyZUOTYFRAWACCNE-UHFFFAOYSA-M
MW141.08 g/mol
LogP-3.55
Rot. Bonds2

About lithium 2-cyanoethanesulfonate

lithium 2-cyanoethanesulfonate (PubChem CID 155666009) has the molecular formula C3H4LiNO3S and a molecular weight of 141.08 g/mol. Its IUPAC name is lithium 2-cyanoethanesulfonate.

Molecular Properties

Compound Namelithium 2-cyanoethanesulfonate
PubChem CID155666009
Molecular FormulaC3H4LiNO3S
Molecular Weight141.08 g/mol
Exact Mass141.01
IUPAC Namelithium 2-cyanoethanesulfonate
SMILESN#CCCS(=O)(=O)[O-].[Li+]
InChIInChI=1S/C3H5NO3S.Li/c4-2-1-3-8(5,6)7;/h1,3H2,(H,5,6,7);/q;+1/p-1
InChIKeyZUOTYFRAWACCNE-UHFFFAOYSA-M
XLogP-3.55
TPSA80.99 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500141.08
LogP ≤ 5-3.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

dilithium;ethane-1,2-disulfonate
CID 87246309
strontium ethane-1,2-disulfonate
CID 87366284
ethane-1,2-disulfonate;silver
CID 87079782
4-(3-cyanopropylsulfonyl)butanenitrile
CID 118286129
dipotassium;3-(dimethylamino)propanenitrile;sulfate
CID 174389046
3-(4-fluorophenyl)sulfonylpropanenitrile
CID 4739600
3-cyclopentylsulfonylpropanenitrile
CID 64690215
CID 173372957
CID 173372957
propane-1,3-disulfonate;silver
CID 87079724
undecane-1,11-disulfonate
CID 23618255
3-(2-cyanoethyl-fluoro-methyl-λ4-sulfanyl)propanenitrile
CID 131971237
lithium propane-1-sulfonate
CID 131984534

Frequently Asked Questions

What is the IUPAC name of lithium 2-cyanoethanesulfonate?
The IUPAC name of lithium 2-cyanoethanesulfonate (CID 155666009) is lithium 2-cyanoethanesulfonate.
What is the SMILES notation for lithium 2-cyanoethanesulfonate?
The canonical SMILES for lithium 2-cyanoethanesulfonate is N#CCCS(=O)(=O)[O-].[Li+].
What is the InChIKey of lithium 2-cyanoethanesulfonate?
The InChIKey is ZUOTYFRAWACCNE-UHFFFAOYSA-M. The full InChI is InChI=1S/C3H5NO3S.Li/c4-2-1-3-8(5,6)7;/h1,3H2,(H,5,6,7);/q;+1/p-1.
What are the key properties of lithium 2-cyanoethanesulfonate?
lithium 2-cyanoethanesulfonate has a molecular weight of 141.08 g/mol, XLogP of -3.55, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for lithium 2-cyanoethanesulfonate is sourced from PubChem (CID 155666009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).