tripotassium;2,4,6-trihydroxybenzene-1,3,5-trisulfonate

C6H3K3O12S3 — CID 158936381

IUPACtripotassium;2,4,6-trihydroxybenzene-1,3,5-trisulfonate
SMILESO=S(=O)([O-])c1c(O)c(S(=O)(=O)[O-])c(O)c(S(=O)(=O)[O-])c1O.[K+].[K+].[K+]
InChIInChI=1S/C6H6O12S3.3K/c7-1-4(19(10,11)12)2(8)6(21(16,17)18)3(9)5(1)20(13,14)15;;;/h7-9H,(H,10,11,12)(H,13,14,15)(H,16,17,18);;;/q;3*+1/p-3
InChIKeyJJRUQWHKNHLFOA-UHFFFAOYSA-K
MW480.57 g/mol
LogP-11.47
Rot. Bonds3

About tripotassium;2,4,6-trihydroxybenzene-1,3,5-trisulfonate

tripotassium;2,4,6-trihydroxybenzene-1,3,5-trisulfonate (PubChem CID 158936381) has the molecular formula C6H3K3O12S3 and a molecular weight of 480.57 g/mol. Its IUPAC name is tripotassium;2,4,6-trihydroxybenzene-1,3,5-trisulfonate.

Molecular Properties

Compound Nametripotassium;2,4,6-trihydroxybenzene-1,3,5-trisulfonate
PubChem CID158936381
Molecular FormulaC6H3K3O12S3
Molecular Weight480.57 g/mol
Exact Mass479.77
IUPAC Nametripotassium;2,4,6-trihydroxybenzene-1,3,5-trisulfonate
SMILESO=S(=O)([O-])c1c(O)c(S(=O)(=O)[O-])c(O)c(S(=O)(=O)[O-])c1O.[K+].[K+].[K+]
InChIInChI=1S/C6H6O12S3.3K/c7-1-4(19(10,11)12)2(8)6(21(16,17)18)3(9)5(1)20(13,14)15;;;/h7-9H,(H,10,11,12)(H,13,14,15)(H,16,17,18);;;/q;3*+1/p-3
InChIKeyJJRUQWHKNHLFOA-UHFFFAOYSA-K
XLogP-11.47
TPSA232.29 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.57
LogP ≤ 5-11.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Related Compounds

2,6-dihydroxy-3-methyl-5-nitrobenzenesulfonate;manganese
CID 158977171
disodium;2,3-dihydroxybenzene-1,4-disulfonate
CID 15046734
tripotassium;benzene-1,2,3-trisulfonate
CID 139908271
tripotassium;3-aminobenzene-1,2,4-trisulfonate
CID 101305565
CID 71299271
CID 71299271
2,4,5,6-tetrahydroxybenzene-1,3-disulfonic acid
CID 118268529
dizinc;oxalate;sulfate
CID 21482692
octacosacopper;pentasulfate
CID 173053964
disodium;2,3,5,6-tetrachlorobenzene-1,4-disulfonate;dihydrate
CID 44657836
hafnium(4+);tetrakis(2,3,4,5,6-pentafluorobenzenesulfonate)
CID 140537152
azanium 2,3,4,5,6-pentafluorobenzenesulfonate
CID 139512990
potassium 2,6-dimethylbenzenesulfonate
CID 23703042

Frequently Asked Questions

What is the IUPAC name of tripotassium;2,4,6-trihydroxybenzene-1,3,5-trisulfonate?
The IUPAC name of tripotassium;2,4,6-trihydroxybenzene-1,3,5-trisulfonate (CID 158936381) is tripotassium;2,4,6-trihydroxybenzene-1,3,5-trisulfonate.
What is the SMILES notation for tripotassium;2,4,6-trihydroxybenzene-1,3,5-trisulfonate?
The canonical SMILES for tripotassium;2,4,6-trihydroxybenzene-1,3,5-trisulfonate is O=S(=O)([O-])c1c(O)c(S(=O)(=O)[O-])c(O)c(S(=O)(=O)[O-])c1O.[K+].[K+].[K+].
What is the InChIKey of tripotassium;2,4,6-trihydroxybenzene-1,3,5-trisulfonate?
The InChIKey is JJRUQWHKNHLFOA-UHFFFAOYSA-K. The full InChI is InChI=1S/C6H6O12S3.3K/c7-1-4(19(10,11)12)2(8)6(21(16,17)18)3(9)5(1)20(13,14)15;;;/h7-9H,(H,10,11,12)(H,13,14,15)(H,16,17,18);;;/q;3*+1/p-3.
What are the key properties of tripotassium;2,4,6-trihydroxybenzene-1,3,5-trisulfonate?
tripotassium;2,4,6-trihydroxybenzene-1,3,5-trisulfonate has a molecular weight of 480.57 g/mol, XLogP of -11.47, 3 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for tripotassium;2,4,6-trihydroxybenzene-1,3,5-trisulfonate is sourced from PubChem (CID 158936381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).