tripotassium;5-aminobenzene-1,2,4-trisulfonate

C6H4K3NO9S3 — CID 101305566

IUPACtripotassium;5-aminobenzene-1,2,4-trisulfonate
SMILESNc1cc(S(=O)(=O)[O-])c(S(=O)(=O)[O-])cc1S(=O)(=O)[O-].[K+].[K+].[K+]
InChIInChI=1S/C6H7NO9S3.3K/c7-3-1-5(18(11,12)13)6(19(14,15)16)2-4(3)17(8,9)10;;;/h1-2H,7H2,(H,8,9,10)(H,11,12,13)(H,14,15,16);;;/q;3*+1/p-3
InChIKeyBGXCMXOMEZHNEQ-UHFFFAOYSA-K
MW447.59 g/mol
LogP-11.01
Rot. Bonds3

About tripotassium;5-aminobenzene-1,2,4-trisulfonate

tripotassium;5-aminobenzene-1,2,4-trisulfonate (PubChem CID 101305566) has the molecular formula C6H4K3NO9S3 and a molecular weight of 447.59 g/mol. Its IUPAC name is tripotassium;5-aminobenzene-1,2,4-trisulfonate.

Molecular Properties

Compound Nametripotassium;5-aminobenzene-1,2,4-trisulfonate
PubChem CID101305566
Molecular FormulaC6H4K3NO9S3
Molecular Weight447.59 g/mol
Exact Mass446.80
IUPAC Nametripotassium;5-aminobenzene-1,2,4-trisulfonate
SMILESNc1cc(S(=O)(=O)[O-])c(S(=O)(=O)[O-])cc1S(=O)(=O)[O-].[K+].[K+].[K+]
InChIInChI=1S/C6H7NO9S3.3K/c7-3-1-5(18(11,12)13)6(19(14,15)16)2-4(3)17(8,9)10;;;/h1-2H,7H2,(H,8,9,10)(H,11,12,13)(H,14,15,16);;;/q;3*+1/p-3
InChIKeyBGXCMXOMEZHNEQ-UHFFFAOYSA-K
XLogP-11.01
TPSA197.62 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.59
LogP ≤ 5-11.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze tripotassium;5-aminobenzene-1,2,4-trisulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

dipotassium;4,6-diaminobenzene-1,3-disulfonate
CID 139977776
4,6-diaminobenzene-1,3-disulfonate;bis(dimethylazanium)
CID 139769877
lithium 2,5-diaminobenzenesulfonate
CID 101305300
sodium 2,4-diaminobenzenesulfonate
CID 23678866
aluminum tris(2,4-diaminobenzenesulfonate)
CID 175222789
2-amino-4-hydroxybenzenesulfonate
CID 22943018
diazanium;7-aminonaphthalene-1,3,6-trisulfonate
CID 139595142
4,6-diaminobenzene-1,3-disulfonate;bis(dibenzyl(methyl)azanium)
CID 139769812
2,5-diaminobenzenesulfonate;dimethylazanium
CID 139769765
sodium 2-amino-5-sulfobenzenesulfonate
CID 53470623
2,5-diaminobenzenesulfonate;dimethyl(propan-2-yl)azanium
CID 139769858
lithium 2-aminobenzenesulfonate
CID 59248314

Frequently Asked Questions

What is the IUPAC name of tripotassium;5-aminobenzene-1,2,4-trisulfonate?
The IUPAC name of tripotassium;5-aminobenzene-1,2,4-trisulfonate (CID 101305566) is tripotassium;5-aminobenzene-1,2,4-trisulfonate.
What is the SMILES notation for tripotassium;5-aminobenzene-1,2,4-trisulfonate?
The canonical SMILES for tripotassium;5-aminobenzene-1,2,4-trisulfonate is Nc1cc(S(=O)(=O)[O-])c(S(=O)(=O)[O-])cc1S(=O)(=O)[O-].[K+].[K+].[K+].
What is the InChIKey of tripotassium;5-aminobenzene-1,2,4-trisulfonate?
The InChIKey is BGXCMXOMEZHNEQ-UHFFFAOYSA-K. The full InChI is InChI=1S/C6H7NO9S3.3K/c7-3-1-5(18(11,12)13)6(19(14,15)16)2-4(3)17(8,9)10;;;/h1-2H,7H2,(H,8,9,10)(H,11,12,13)(H,14,15,16);;;/q;3*+1/p-3.
What are the key properties of tripotassium;5-aminobenzene-1,2,4-trisulfonate?
tripotassium;5-aminobenzene-1,2,4-trisulfonate has a molecular weight of 447.59 g/mol, XLogP of -11.01, 3 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tripotassium;5-aminobenzene-1,2,4-trisulfonate is sourced from PubChem (CID 101305566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).