lithium 2-aminobenzenesulfonate

C6H6LiNO3S — CID 59248314

IUPAClithium 2-aminobenzenesulfonate
SMILESNc1ccccc1S(=O)(=O)[O-].[Li+]
InChIInChI=1S/C6H7NO3S.Li/c7-5-3-1-2-4-6(5)11(8,9)10;/h1-4H,7H2,(H,8,9,10);/q;+1/p-1
InChIKeyWFBNDFINWKDJCJ-UHFFFAOYSA-M
MW179.13 g/mol
LogP-2.82
Rot. Bonds1

About lithium 2-aminobenzenesulfonate

lithium 2-aminobenzenesulfonate (PubChem CID 59248314) has the molecular formula C6H6LiNO3S and a molecular weight of 179.13 g/mol. Its IUPAC name is lithium 2-aminobenzenesulfonate.

Molecular Properties

Compound Namelithium 2-aminobenzenesulfonate
PubChem CID59248314
Molecular FormulaC6H6LiNO3S
Molecular Weight179.13 g/mol
Exact Mass179.02
IUPAC Namelithium 2-aminobenzenesulfonate
SMILESNc1ccccc1S(=O)(=O)[O-].[Li+]
InChIInChI=1S/C6H7NO3S.Li/c7-5-3-1-2-4-6(5)11(8,9)10;/h1-4H,7H2,(H,8,9,10);/q;+1/p-1
InChIKeyWFBNDFINWKDJCJ-UHFFFAOYSA-M
XLogP-2.82
TPSA83.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.13
LogP ≤ 5-2.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of lithium 2-aminobenzenesulfonate?
The IUPAC name of lithium 2-aminobenzenesulfonate (CID 59248314) is lithium 2-aminobenzenesulfonate.
What is the SMILES notation for lithium 2-aminobenzenesulfonate?
The canonical SMILES for lithium 2-aminobenzenesulfonate is Nc1ccccc1S(=O)(=O)[O-].[Li+].
What is the InChIKey of lithium 2-aminobenzenesulfonate?
The InChIKey is WFBNDFINWKDJCJ-UHFFFAOYSA-M. The full InChI is InChI=1S/C6H7NO3S.Li/c7-5-3-1-2-4-6(5)11(8,9)10;/h1-4H,7H2,(H,8,9,10);/q;+1/p-1.
What are the key properties of lithium 2-aminobenzenesulfonate?
lithium 2-aminobenzenesulfonate has a molecular weight of 179.13 g/mol, XLogP of -2.82, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for lithium 2-aminobenzenesulfonate is sourced from PubChem (CID 59248314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).