aluminum tris(2,4-diaminobenzenesulfonate)

C18H21AlN6O9S3 — CID 175222789

IUPACaluminum tris(2,4-diaminobenzenesulfonate)
SMILESNc1ccc(S(=O)(=O)[O-])c(N)c1.Nc1ccc(S(=O)(=O)[O-])c(N)c1.Nc1ccc(S(=O)(=O)[O-])c(N)c1.[Al+3]
InChIInChI=1S/3C6H8N2O3S.Al/c3*7-4-1-2-6(5(8)3-4)12(9,10)11;/h3*1-3H,7-8H2,(H,9,10,11);/q;;;+3/p-3
InChIKeyGMPWPSXGMJSBCZ-UHFFFAOYSA-K
MW588.58 g/mol
LogP-1.12
Rot. Bonds3

About aluminum tris(2,4-diaminobenzenesulfonate)

aluminum tris(2,4-diaminobenzenesulfonate) (PubChem CID 175222789) has the molecular formula C18H21AlN6O9S3 and a molecular weight of 588.58 g/mol. Its IUPAC name is aluminum tris(2,4-diaminobenzenesulfonate).

Molecular Properties

Compound Namealuminum tris(2,4-diaminobenzenesulfonate)
PubChem CID175222789
Molecular FormulaC18H21AlN6O9S3
Molecular Weight588.58 g/mol
Exact Mass588.03
IUPAC Namealuminum tris(2,4-diaminobenzenesulfonate)
SMILESNc1ccc(S(=O)(=O)[O-])c(N)c1.Nc1ccc(S(=O)(=O)[O-])c(N)c1.Nc1ccc(S(=O)(=O)[O-])c(N)c1.[Al+3]
InChIInChI=1S/3C6H8N2O3S.Al/c3*7-4-1-2-6(5(8)3-4)12(9,10)11;/h3*1-3H,7-8H2,(H,9,10,11);/q;;;+3/p-3
InChIKeyGMPWPSXGMJSBCZ-UHFFFAOYSA-K
XLogP-1.12
TPSA327.72 Ų
H-Bond Donors6
H-Bond Acceptors15
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500588.58
LogP ≤ 5-1.12
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1015

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

sodium 2,4-diaminobenzenesulfonate
CID 23678866
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
2,5-diaminobenzenesulfonate;dimethylazanium
CID 139769765
dipotassium;4,6-diaminobenzene-1,3-disulfonate
CID 139977776
sodium 5-amino-2-chlorobenzenesulfonate
CID 102504052
calcium bis(5-amino-2-chlorobenzenesulfonate)
CID 102504051
tripotassium;5-aminobenzene-1,2,4-trisulfonate
CID 101305566
lithium 2-aminobenzenesulfonate
CID 59248314
5-amino-2-(4-amino-2-sulfonatophenyl)benzenesulfonate;bis(trimethylazanium)
CID 18926785

Frequently Asked Questions

What is the IUPAC name of aluminum tris(2,4-diaminobenzenesulfonate)?
The IUPAC name of aluminum tris(2,4-diaminobenzenesulfonate) (CID 175222789) is aluminum tris(2,4-diaminobenzenesulfonate).
What is the SMILES notation for aluminum tris(2,4-diaminobenzenesulfonate)?
The canonical SMILES for aluminum tris(2,4-diaminobenzenesulfonate) is Nc1ccc(S(=O)(=O)[O-])c(N)c1.Nc1ccc(S(=O)(=O)[O-])c(N)c1.Nc1ccc(S(=O)(=O)[O-])c(N)c1.[Al+3].
What is the InChIKey of aluminum tris(2,4-diaminobenzenesulfonate)?
The InChIKey is GMPWPSXGMJSBCZ-UHFFFAOYSA-K. The full InChI is InChI=1S/3C6H8N2O3S.Al/c3*7-4-1-2-6(5(8)3-4)12(9,10)11;/h3*1-3H,7-8H2,(H,9,10,11);/q;;;+3/p-3.
What are the key properties of aluminum tris(2,4-diaminobenzenesulfonate)?
aluminum tris(2,4-diaminobenzenesulfonate) has a molecular weight of 588.58 g/mol, XLogP of -1.12, 3 rotatable bonds, 6 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for aluminum tris(2,4-diaminobenzenesulfonate) is sourced from PubChem (CID 175222789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).