trilithium;2-sulfonatobutanedioate

C4H3Li3O7S — CID 11971296

IUPACtrilithium;2-sulfonatobutanedioate
SMILESO=C([O-])CC(C(=O)[O-])S(=O)(=O)[O-].[Li+].[Li+].[Li+]
InChIInChI=1S/C4H6O7S.3Li/c5-3(6)1-2(4(7)8)12(9,10)11;;;/h2H,1H2,(H,5,6)(H,7,8)(H,9,10,11);;;/q;3*+1/p-3
InChIKeyUCLIDXQZAJKEIY-UHFFFAOYSA-K
MW215.95 g/mol
LogP-13.20
Rot. Bonds4

About trilithium;2-sulfonatobutanedioate

trilithium;2-sulfonatobutanedioate (PubChem CID 11971296) has the molecular formula C4H3Li3O7S and a molecular weight of 215.95 g/mol. Its IUPAC name is trilithium;2-sulfonatobutanedioate.

Molecular Properties

Compound Nametrilithium;2-sulfonatobutanedioate
PubChem CID11971296
Molecular FormulaC4H3Li3O7S
Molecular Weight215.95 g/mol
Exact Mass216.01
IUPAC Nametrilithium;2-sulfonatobutanedioate
SMILESO=C([O-])CC(C(=O)[O-])S(=O)(=O)[O-].[Li+].[Li+].[Li+]
InChIInChI=1S/C4H6O7S.3Li/c5-3(6)1-2(4(7)8)12(9,10)11;;;/h2H,1H2,(H,5,6)(H,7,8)(H,9,10,11);;;/q;3*+1/p-3
InChIKeyUCLIDXQZAJKEIY-UHFFFAOYSA-K
XLogP-13.20
TPSA137.46 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.95
LogP ≤ 5-13.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of trilithium;2-sulfonatobutanedioate?
The IUPAC name of trilithium;2-sulfonatobutanedioate (CID 11971296) is trilithium;2-sulfonatobutanedioate.
What is the SMILES notation for trilithium;2-sulfonatobutanedioate?
The canonical SMILES for trilithium;2-sulfonatobutanedioate is O=C([O-])CC(C(=O)[O-])S(=O)(=O)[O-].[Li+].[Li+].[Li+].
What is the InChIKey of trilithium;2-sulfonatobutanedioate?
The InChIKey is UCLIDXQZAJKEIY-UHFFFAOYSA-K. The full InChI is InChI=1S/C4H6O7S.3Li/c5-3(6)1-2(4(7)8)12(9,10)11;;;/h2H,1H2,(H,5,6)(H,7,8)(H,9,10,11);;;/q;3*+1/p-3.
What are the key properties of trilithium;2-sulfonatobutanedioate?
trilithium;2-sulfonatobutanedioate has a molecular weight of 215.95 g/mol, XLogP of -13.20, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for trilithium;2-sulfonatobutanedioate is sourced from PubChem (CID 11971296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).