tripotassium;3-aminobenzene-1,2,4-trisulfonate

C6H4K3NO9S3 — CID 101305565

IUPACtripotassium;3-aminobenzene-1,2,4-trisulfonate
SMILESNc1c(S(=O)(=O)[O-])ccc(S(=O)(=O)[O-])c1S(=O)(=O)[O-].[K+].[K+].[K+]
InChIInChI=1S/C6H7NO9S3.3K/c7-5-3(17(8,9)10)1-2-4(18(11,12)13)6(5)19(14,15)16;;;/h1-2H,7H2,(H,8,9,10)(H,11,12,13)(H,14,15,16);;;/q;3*+1/p-3
InChIKeyDUKHBOHRNUDLPV-UHFFFAOYSA-K
MW447.59 g/mol
LogP-11.01
Rot. Bonds3

About tripotassium;3-aminobenzene-1,2,4-trisulfonate

tripotassium;3-aminobenzene-1,2,4-trisulfonate (PubChem CID 101305565) has the molecular formula C6H4K3NO9S3 and a molecular weight of 447.59 g/mol. Its IUPAC name is tripotassium;3-aminobenzene-1,2,4-trisulfonate.

Molecular Properties

Compound Nametripotassium;3-aminobenzene-1,2,4-trisulfonate
PubChem CID101305565
Molecular FormulaC6H4K3NO9S3
Molecular Weight447.59 g/mol
Exact Mass446.80
IUPAC Nametripotassium;3-aminobenzene-1,2,4-trisulfonate
SMILESNc1c(S(=O)(=O)[O-])ccc(S(=O)(=O)[O-])c1S(=O)(=O)[O-].[K+].[K+].[K+]
InChIInChI=1S/C6H7NO9S3.3K/c7-5-3(17(8,9)10)1-2-4(18(11,12)13)6(5)19(14,15)16;;;/h1-2H,7H2,(H,8,9,10)(H,11,12,13)(H,14,15,16);;;/q;3*+1/p-3
InChIKeyDUKHBOHRNUDLPV-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'}

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Related Compounds

tripotassium;benzene-1,2,3-trisulfonate
CID 139908271
dilithium;2-aminobenzene-1,3-disulfonate
CID 101305541
sodium 2,3,4-triaminobenzenesulfonate
CID 175411941
trisodium;5-aminobenzene-1,2,3-trisulfonate
CID 101305558
disodium;2-aminonaphthalene-1,3-disulfonate
CID 101310222
dipotassium;4,6-diaminobenzene-1,3-disulfonate
CID 139977776
tris(naphthalene-1,2-disulfonate);bis(neodymium(3+))
CID 141227115
sodium 2,4-diaminobenzenesulfonate
CID 23678866
aluminum tris(2,4-diaminobenzenesulfonate)
CID 175222789
lithium 2-aminobenzenesulfonate
CID 59248314
tripotassium;5-aminobenzene-1,2,4-trisulfonate
CID 101305566
trilithium;2-aminobenzene-1,3,5-trisulfonate
CID 101305556

Frequently Asked Questions

What is the IUPAC name of tripotassium;3-aminobenzene-1,2,4-trisulfonate?
The IUPAC name of tripotassium;3-aminobenzene-1,2,4-trisulfonate (CID 101305565) is tripotassium;3-aminobenzene-1,2,4-trisulfonate.
What is the SMILES notation for tripotassium;3-aminobenzene-1,2,4-trisulfonate?
The canonical SMILES for tripotassium;3-aminobenzene-1,2,4-trisulfonate is Nc1c(S(=O)(=O)[O-])ccc(S(=O)(=O)[O-])c1S(=O)(=O)[O-].[K+].[K+].[K+].
What is the InChIKey of tripotassium;3-aminobenzene-1,2,4-trisulfonate?
The InChIKey is DUKHBOHRNUDLPV-UHFFFAOYSA-K. The full InChI is InChI=1S/C6H7NO9S3.3K/c7-5-3(17(8,9)10)1-2-4(18(11,12)13)6(5)19(14,15)16;;;/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;3-aminobenzene-1,2,4-trisulfonate?
tripotassium;3-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;3-aminobenzene-1,2,4-trisulfonate is sourced from PubChem (CID 101305565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).