sodium 2,4-diaminobenzenesulfonate

C6H7N2NaO3S — CID 23678866

IUPACsodium 2,4-diaminobenzenesulfonate
SMILESNc1ccc(S(=O)(=O)[O-])c(N)c1.[Na+]
InChIInChI=1S/C6H8N2O3S.Na/c7-4-1-2-6(5(8)3-4)12(9,10)11;/h1-3H,7-8H2,(H,9,10,11);/q;+1/p-1
InChIKeyWYSWTEPAYPNWDV-UHFFFAOYSA-M
MW210.19 g/mol
LogP-3.24
Rot. Bonds1

About sodium 2,4-diaminobenzenesulfonate

sodium 2,4-diaminobenzenesulfonate (PubChem CID 23678866) has the molecular formula C6H7N2NaO3S and a molecular weight of 210.19 g/mol. Its IUPAC name is sodium 2,4-diaminobenzenesulfonate.

Molecular Properties

Compound Namesodium 2,4-diaminobenzenesulfonate
PubChem CID23678866
Molecular FormulaC6H7N2NaO3S
Molecular Weight210.19 g/mol
Exact Mass210.01
IUPAC Namesodium 2,4-diaminobenzenesulfonate
SMILESNc1ccc(S(=O)(=O)[O-])c(N)c1.[Na+]
InChIInChI=1S/C6H8N2O3S.Na/c7-4-1-2-6(5(8)3-4)12(9,10)11;/h1-3H,7-8H2,(H,9,10,11);/q;+1/p-1
InChIKeyWYSWTEPAYPNWDV-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 ≤ 500210.19
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

aluminum tris(2,4-diaminobenzenesulfonate)
CID 175222789
lithium 2,5-diaminobenzenesulfonate
CID 101305300
2-amino-4-hydroxybenzenesulfonate
CID 22943018
4-methylsulfonylbenzene-1,3-diamine
CID 67023137
2,4-diaminobenzenesulfonyl fluoride
CID 21409472
sodium 5-amino-2-chlorobenzenesulfonate
CID 102504052
2,5-diaminobenzenesulfonate;dimethylazanium
CID 139769765
dipotassium;4,6-diaminobenzene-1,3-disulfonate
CID 139977776
sodium 2,3,4-triaminobenzenesulfonate
CID 175411941
calcium bis(5-amino-2-chlorobenzenesulfonate)
CID 102504051
tripotassium;5-aminobenzene-1,2,4-trisulfonate
CID 101305566
lithium 2-aminobenzenesulfonate
CID 59248314

Frequently Asked Questions

What is the IUPAC name of sodium 2,4-diaminobenzenesulfonate?
The IUPAC name of sodium 2,4-diaminobenzenesulfonate (CID 23678866) is sodium 2,4-diaminobenzenesulfonate.
What is the SMILES notation for sodium 2,4-diaminobenzenesulfonate?
The canonical SMILES for sodium 2,4-diaminobenzenesulfonate is Nc1ccc(S(=O)(=O)[O-])c(N)c1.[Na+].
What is the InChIKey of sodium 2,4-diaminobenzenesulfonate?
The InChIKey is WYSWTEPAYPNWDV-UHFFFAOYSA-M. The full InChI is InChI=1S/C6H8N2O3S.Na/c7-4-1-2-6(5(8)3-4)12(9,10)11;/h1-3H,7-8H2,(H,9,10,11);/q;+1/p-1.
What are the key properties of sodium 2,4-diaminobenzenesulfonate?
sodium 2,4-diaminobenzenesulfonate has a molecular weight of 210.19 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 sodium 2,4-diaminobenzenesulfonate is sourced from PubChem (CID 23678866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).