potassium 3,4-dimethylbenzenesulfonate

C8H9KO3S — CID 23693596

IUPACpotassium 3,4-dimethylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)[O-])cc1C.[K+]
InChIInChI=1S/C8H10O3S.K/c1-6-3-4-8(5-7(6)2)12(9,10)11;/h3-5H,1-2H3,(H,9,10,11);/q;+1/p-1
InChIKeyUTMWBYIJSGXNDJ-UHFFFAOYSA-M
MW224.32 g/mol
LogP-1.79
Rot. Bonds1

About potassium 3,4-dimethylbenzenesulfonate

potassium 3,4-dimethylbenzenesulfonate (PubChem CID 23693596) has the molecular formula C8H9KO3S and a molecular weight of 224.32 g/mol. Its IUPAC name is potassium 3,4-dimethylbenzenesulfonate.

Molecular Properties

Compound Namepotassium 3,4-dimethylbenzenesulfonate
PubChem CID23693596
Molecular FormulaC8H9KO3S
Molecular Weight224.32 g/mol
Exact Mass223.99
IUPAC Namepotassium 3,4-dimethylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)[O-])cc1C.[K+]
InChIInChI=1S/C8H10O3S.K/c1-6-3-4-8(5-7(6)2)12(9,10)11;/h3-5H,1-2H3,(H,9,10,11);/q;+1/p-1
InChIKeyUTMWBYIJSGXNDJ-UHFFFAOYSA-M
XLogP-1.79
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.32
LogP ≤ 5-1.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 potassium 3,4-dimethylbenzenesulfonate?
The IUPAC name of potassium 3,4-dimethylbenzenesulfonate (CID 23693596) is potassium 3,4-dimethylbenzenesulfonate.
What is the SMILES notation for potassium 3,4-dimethylbenzenesulfonate?
The canonical SMILES for potassium 3,4-dimethylbenzenesulfonate is Cc1ccc(S(=O)(=O)[O-])cc1C.[K+].
What is the InChIKey of potassium 3,4-dimethylbenzenesulfonate?
The InChIKey is UTMWBYIJSGXNDJ-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H10O3S.K/c1-6-3-4-8(5-7(6)2)12(9,10)11;/h3-5H,1-2H3,(H,9,10,11);/q;+1/p-1.
What are the key properties of potassium 3,4-dimethylbenzenesulfonate?
potassium 3,4-dimethylbenzenesulfonate has a molecular weight of 224.32 g/mol, XLogP of -1.79, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for potassium 3,4-dimethylbenzenesulfonate is sourced from PubChem (CID 23693596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).