lithium 6-(sulfomethyl)pyridine-2-carboxylate

C7H6LiNO5S — CID 102529660

IUPAClithium 6-(sulfomethyl)pyridine-2-carboxylate
SMILESO=C([O-])c1cccc(CS(=O)(=O)O)n1.[Li+]
InChIInChI=1S/C7H7NO5S.Li/c9-7(10)6-3-1-2-5(8-6)4-14(11,12)13;/h1-3H,4H2,(H,9,10)(H,11,12,13);/q;+1/p-1
InChIKeyPHEVVDMGKNYIRR-UHFFFAOYSA-M
MW223.13 g/mol
LogP-4.16
Rot. Bonds3

About lithium 6-(sulfomethyl)pyridine-2-carboxylate

lithium 6-(sulfomethyl)pyridine-2-carboxylate (PubChem CID 102529660) has the molecular formula C7H6LiNO5S and a molecular weight of 223.13 g/mol. Its IUPAC name is lithium 6-(sulfomethyl)pyridine-2-carboxylate.

Molecular Properties

Compound Namelithium 6-(sulfomethyl)pyridine-2-carboxylate
PubChem CID102529660
Molecular FormulaC7H6LiNO5S
Molecular Weight223.13 g/mol
Exact Mass223.01
IUPAC Namelithium 6-(sulfomethyl)pyridine-2-carboxylate
SMILESO=C([O-])c1cccc(CS(=O)(=O)O)n1.[Li+]
InChIInChI=1S/C7H7NO5S.Li/c9-7(10)6-3-1-2-5(8-6)4-14(11,12)13;/h1-3H,4H2,(H,9,10)(H,11,12,13);/q;+1/p-1
InChIKeyPHEVVDMGKNYIRR-UHFFFAOYSA-M
XLogP-4.16
TPSA107.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.13
LogP ≤ 5-4.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 lithium 6-(sulfomethyl)pyridine-2-carboxylate?
The IUPAC name of lithium 6-(sulfomethyl)pyridine-2-carboxylate (CID 102529660) is lithium 6-(sulfomethyl)pyridine-2-carboxylate.
What is the SMILES notation for lithium 6-(sulfomethyl)pyridine-2-carboxylate?
The canonical SMILES for lithium 6-(sulfomethyl)pyridine-2-carboxylate is O=C([O-])c1cccc(CS(=O)(=O)O)n1.[Li+].
What is the InChIKey of lithium 6-(sulfomethyl)pyridine-2-carboxylate?
The InChIKey is PHEVVDMGKNYIRR-UHFFFAOYSA-M. The full InChI is InChI=1S/C7H7NO5S.Li/c9-7(10)6-3-1-2-5(8-6)4-14(11,12)13;/h1-3H,4H2,(H,9,10)(H,11,12,13);/q;+1/p-1.
What are the key properties of lithium 6-(sulfomethyl)pyridine-2-carboxylate?
lithium 6-(sulfomethyl)pyridine-2-carboxylate has a molecular weight of 223.13 g/mol, XLogP of -4.16, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for lithium 6-(sulfomethyl)pyridine-2-carboxylate is sourced from PubChem (CID 102529660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).