tripotassium;benzene-1,2,3-trisulfonate

C6H3K3O9S3 — CID 139908271

IUPACtripotassium;benzene-1,2,3-trisulfonate
SMILESO=S(=O)([O-])c1cccc(S(=O)(=O)[O-])c1S(=O)(=O)[O-].[K+].[K+].[K+]
InChIInChI=1S/C6H6O9S3.3K/c7-16(8,9)4-2-1-3-5(17(10,11)12)6(4)18(13,14)15;;;/h1-3H,(H,7,8,9)(H,10,11,12)(H,13,14,15);;;/q;3*+1/p-3
InChIKeyHRNRNDMEICGPHC-UHFFFAOYSA-K
MW432.58 g/mol
LogP-10.59
Rot. Bonds3

About tripotassium;benzene-1,2,3-trisulfonate

tripotassium;benzene-1,2,3-trisulfonate (PubChem CID 139908271) has the molecular formula C6H3K3O9S3 and a molecular weight of 432.58 g/mol. Its IUPAC name is tripotassium;benzene-1,2,3-trisulfonate.

Molecular Properties

Compound Nametripotassium;benzene-1,2,3-trisulfonate
PubChem CID139908271
Molecular FormulaC6H3K3O9S3
Molecular Weight432.58 g/mol
Exact Mass431.79
IUPAC Nametripotassium;benzene-1,2,3-trisulfonate
SMILESO=S(=O)([O-])c1cccc(S(=O)(=O)[O-])c1S(=O)(=O)[O-].[K+].[K+].[K+]
InChIInChI=1S/C6H6O9S3.3K/c7-16(8,9)4-2-1-3-5(17(10,11)12)6(4)18(13,14)15;;;/h1-3H,(H,7,8,9)(H,10,11,12)(H,13,14,15);;;/q;3*+1/p-3
InChIKeyHRNRNDMEICGPHC-UHFFFAOYSA-K
XLogP-10.59
TPSA171.60 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.58
LogP ≤ 5-10.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tripotassium;benzene-1,2,3-trisulfonate?
The IUPAC name of tripotassium;benzene-1,2,3-trisulfonate (CID 139908271) is tripotassium;benzene-1,2,3-trisulfonate.
What is the SMILES notation for tripotassium;benzene-1,2,3-trisulfonate?
The canonical SMILES for tripotassium;benzene-1,2,3-trisulfonate is O=S(=O)([O-])c1cccc(S(=O)(=O)[O-])c1S(=O)(=O)[O-].[K+].[K+].[K+].
What is the InChIKey of tripotassium;benzene-1,2,3-trisulfonate?
The InChIKey is HRNRNDMEICGPHC-UHFFFAOYSA-K. The full InChI is InChI=1S/C6H6O9S3.3K/c7-16(8,9)4-2-1-3-5(17(10,11)12)6(4)18(13,14)15;;;/h1-3H,(H,7,8,9)(H,10,11,12)(H,13,14,15);;;/q;3*+1/p-3.
What are the key properties of tripotassium;benzene-1,2,3-trisulfonate?
tripotassium;benzene-1,2,3-trisulfonate has a molecular weight of 432.58 g/mol, XLogP of -10.59, 3 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tripotassium;benzene-1,2,3-trisulfonate is sourced from PubChem (CID 139908271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).