lithium 2-hydroxy-3-sulfobenzoate

C7H5LiO6S — CID 88649932

IUPAClithium 2-hydroxy-3-sulfobenzoate
SMILESO=C([O-])c1cccc(S(=O)(=O)O)c1O.[Li+]
InChIInChI=1S/C7H6O6S.Li/c8-6-4(7(9)10)2-1-3-5(6)14(11,12)13;/h1-3,8H,(H,9,10)(H,11,12,13);/q;+1/p-1
InChIKeyYUVMVIUDAGCERJ-UHFFFAOYSA-M
MW224.12 g/mol
LogP-3.99
Rot. Bonds2

About lithium 2-hydroxy-3-sulfobenzoate

lithium 2-hydroxy-3-sulfobenzoate (PubChem CID 88649932) has the molecular formula C7H5LiO6S and a molecular weight of 224.12 g/mol. Its IUPAC name is lithium 2-hydroxy-3-sulfobenzoate.

Molecular Properties

Compound Namelithium 2-hydroxy-3-sulfobenzoate
PubChem CID88649932
Molecular FormulaC7H5LiO6S
Molecular Weight224.12 g/mol
Exact Mass224.00
IUPAC Namelithium 2-hydroxy-3-sulfobenzoate
SMILESO=C([O-])c1cccc(S(=O)(=O)O)c1O.[Li+]
InChIInChI=1S/C7H6O6S.Li/c8-6-4(7(9)10)2-1-3-5(6)14(11,12)13;/h1-3,8H,(H,9,10)(H,11,12,13);/q;+1/p-1
InChIKeyYUVMVIUDAGCERJ-UHFFFAOYSA-M
XLogP-3.99
TPSA114.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.12
LogP ≤ 5-3.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

Sulfosalicylic Acid
CID 7322
Sulfosalicylic acid dihydrate
CID 2723734
5-Sulfosalicylic acid hydrate
CID 665025
Tributylstannyl 2-hydroxy-5-(((tributylstannyl)oxy)sulfonyl)benzoate
CID 16683085
Benzoic acid, 2-hydroxy-5-sulfo-, sodium salt (1:1)
CID 23662856
Benzoic acid, 2-hydroxy-5-sulfo-, lithium salt (1:2)
CID 54719020
Salicylsulfuric acid
CID 10198308
5-(Chlorosulfonyl)-2-hydroxybenzoic acid
CID 2777240
2-Hydroxy-5-sulfamoylbenzoic acid
CID 7731270
5-(Fluorosulfonyl)-2-hydroxybenzoic acid
CID 305668
5-Sulfosalicylate
CID 54675837
4-Sulfosalicylic acid
CID 164000

Frequently Asked Questions

What is the IUPAC name of lithium 2-hydroxy-3-sulfobenzoate?
The IUPAC name of lithium 2-hydroxy-3-sulfobenzoate (CID 88649932) is lithium 2-hydroxy-3-sulfobenzoate.
What is the SMILES notation for lithium 2-hydroxy-3-sulfobenzoate?
The canonical SMILES for lithium 2-hydroxy-3-sulfobenzoate is O=C([O-])c1cccc(S(=O)(=O)O)c1O.[Li+].
What is the InChIKey of lithium 2-hydroxy-3-sulfobenzoate?
The InChIKey is YUVMVIUDAGCERJ-UHFFFAOYSA-M. The full InChI is InChI=1S/C7H6O6S.Li/c8-6-4(7(9)10)2-1-3-5(6)14(11,12)13;/h1-3,8H,(H,9,10)(H,11,12,13);/q;+1/p-1.
What are the key properties of lithium 2-hydroxy-3-sulfobenzoate?
lithium 2-hydroxy-3-sulfobenzoate has a molecular weight of 224.12 g/mol, XLogP of -3.99, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for lithium 2-hydroxy-3-sulfobenzoate is sourced from PubChem (CID 88649932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).