lithium 2,5-diaminobenzenesulfonate

C6H7LiN2O3S — CID 101305300

IUPAClithium 2,5-diaminobenzenesulfonate
SMILESNc1ccc(N)c(S(=O)(=O)[O-])c1.[Li+]
InChIInChI=1S/C6H8N2O3S.Li/c7-4-1-2-5(8)6(3-4)12(9,10)11;/h1-3H,7-8H2,(H,9,10,11);/q;+1/p-1
InChIKeyVDQXIJJNZWVDBV-UHFFFAOYSA-M
MW194.14 g/mol
LogP-3.24
Rot. Bonds1

About lithium 2,5-diaminobenzenesulfonate

lithium 2,5-diaminobenzenesulfonate (PubChem CID 101305300) has the molecular formula C6H7LiN2O3S and a molecular weight of 194.14 g/mol. Its IUPAC name is lithium 2,5-diaminobenzenesulfonate.

Molecular Properties

Compound Namelithium 2,5-diaminobenzenesulfonate
PubChem CID101305300
Molecular FormulaC6H7LiN2O3S
Molecular Weight194.14 g/mol
Exact Mass194.03
IUPAC Namelithium 2,5-diaminobenzenesulfonate
SMILESNc1ccc(N)c(S(=O)(=O)[O-])c1.[Li+]
InChIInChI=1S/C6H8N2O3S.Li/c7-4-1-2-5(8)6(3-4)12(9,10)11;/h1-3H,7-8H2,(H,9,10,11);/q;+1/p-1
InChIKeyVDQXIJJNZWVDBV-UHFFFAOYSA-M
XLogP-3.24
TPSA109.24 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.14
LogP ≤ 5-3.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2,5-diaminobenzenesulfonate;dimethylazanium
CID 139769765
2,5-diaminobenzenesulfonate;di(propan-2-yl)azanium
CID 139769865
2,5-diaminobenzenesulfonate;dimethyl(propan-2-yl)azanium
CID 139769858
2,5-diaminobenzenesulfonate;diethyl(methyl)azanium
CID 139769754
2,5-diaminobenzenesulfonate;pentylazanium
CID 139769798
sodium 2,4-diaminobenzenesulfonate
CID 23678866
aluminum tris(2,4-diaminobenzenesulfonate)
CID 175222789
calcium bis(5-amino-2-chlorobenzenesulfonate)
CID 102504051
sodium 5-amino-2-chlorobenzenesulfonate
CID 102504052
sodium 2-amino-5-sulfobenzenesulfonate
CID 53470623
5-amino-2-(4-amino-2-sulfonatophenyl)benzenesulfonate;bis(trimethylazanium)
CID 18926785
lithium 2-amino-5-methoxybenzenesulfonate
CID 101304006

Frequently Asked Questions

What is the IUPAC name of lithium 2,5-diaminobenzenesulfonate?
The IUPAC name of lithium 2,5-diaminobenzenesulfonate (CID 101305300) is lithium 2,5-diaminobenzenesulfonate.
What is the SMILES notation for lithium 2,5-diaminobenzenesulfonate?
The canonical SMILES for lithium 2,5-diaminobenzenesulfonate is Nc1ccc(N)c(S(=O)(=O)[O-])c1.[Li+].
What is the InChIKey of lithium 2,5-diaminobenzenesulfonate?
The InChIKey is VDQXIJJNZWVDBV-UHFFFAOYSA-M. The full InChI is InChI=1S/C6H8N2O3S.Li/c7-4-1-2-5(8)6(3-4)12(9,10)11;/h1-3H,7-8H2,(H,9,10,11);/q;+1/p-1.
What are the key properties of lithium 2,5-diaminobenzenesulfonate?
lithium 2,5-diaminobenzenesulfonate has a molecular weight of 194.14 g/mol, XLogP of -3.24, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for lithium 2,5-diaminobenzenesulfonate is sourced from PubChem (CID 101305300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).