lithium 2-oxo-3-sulfopropanoate

C3H3LiO6S — CID 175429623

IUPAClithium 2-oxo-3-sulfopropanoate
SMILESO=C([O-])C(=O)CS(=O)(=O)O.[Li+]
InChIInChI=1S/C3H4O6S.Li/c4-2(3(5)6)1-10(7,8)9;/h1H2,(H,5,6)(H,7,8,9);/q;+1/p-1
InChIKeyHKRFSFBFXDDQJF-UHFFFAOYSA-M
MW174.06 g/mol
LogP-5.80
Rot. Bonds3

About lithium 2-oxo-3-sulfopropanoate

lithium 2-oxo-3-sulfopropanoate (PubChem CID 175429623) has the molecular formula C3H3LiO6S and a molecular weight of 174.06 g/mol. Its IUPAC name is lithium 2-oxo-3-sulfopropanoate.

Molecular Properties

Compound Namelithium 2-oxo-3-sulfopropanoate
PubChem CID175429623
Molecular FormulaC3H3LiO6S
Molecular Weight174.06 g/mol
Exact Mass173.98
IUPAC Namelithium 2-oxo-3-sulfopropanoate
SMILESO=C([O-])C(=O)CS(=O)(=O)O.[Li+]
InChIInChI=1S/C3H4O6S.Li/c4-2(3(5)6)1-10(7,8)9;/h1H2,(H,5,6)(H,7,8,9);/q;+1/p-1
InChIKeyHKRFSFBFXDDQJF-UHFFFAOYSA-M
XLogP-5.80
TPSA111.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.06
LogP ≤ 5-5.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

potassium 2-sulfoacetate
CID 23671920
phosphanium 2-sulfoacetate
CID 159107463
2,3-dioxobutane-1-sulfonic acid
CID 175261536
CID 87367407
CID 87367407
azane;2-sulfoacetic acid
CID 131882326
disodium;hydride;2-sulfoacetic acid
CID 173199775
ethane;2-sulfoacetic acid
CID 87201731
cerium;oxalate
CID 8762
sodium 2-carbamoylprop-2-ene-1-sulfonic acid
CID 18763472
trilithium;2-(carboxylatomethylsulfonylazanidylsulfonyl)acetate
CID 102181566
magnesium;sulfuric acid;carbonate
CID 174916086
sodium;2-carbamoylprop-2-ene-1-sulfonic acid;hydride
CID 173229255

Frequently Asked Questions

What is the IUPAC name of lithium 2-oxo-3-sulfopropanoate?
The IUPAC name of lithium 2-oxo-3-sulfopropanoate (CID 175429623) is lithium 2-oxo-3-sulfopropanoate.
What is the SMILES notation for lithium 2-oxo-3-sulfopropanoate?
The canonical SMILES for lithium 2-oxo-3-sulfopropanoate is O=C([O-])C(=O)CS(=O)(=O)O.[Li+].
What is the InChIKey of lithium 2-oxo-3-sulfopropanoate?
The InChIKey is HKRFSFBFXDDQJF-UHFFFAOYSA-M. The full InChI is InChI=1S/C3H4O6S.Li/c4-2(3(5)6)1-10(7,8)9;/h1H2,(H,5,6)(H,7,8,9);/q;+1/p-1.
What are the key properties of lithium 2-oxo-3-sulfopropanoate?
lithium 2-oxo-3-sulfopropanoate has a molecular weight of 174.06 g/mol, XLogP of -5.80, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for lithium 2-oxo-3-sulfopropanoate is sourced from PubChem (CID 175429623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).