potassium 2-propan-2-ylbenzenesulfonate

C9H11KO3S — CID 23692415

IUPACpotassium 2-propan-2-ylbenzenesulfonate
SMILESCC(C)c1ccccc1S(=O)(=O)[O-].[K+]
InChIInChI=1S/C9H12O3S.K/c1-7(2)8-5-3-4-6-9(8)13(10,11)12;/h3-7H,1-2H3,(H,10,11,12);/q;+1/p-1
InChIKeyMYGBBCKCTXSGOB-UHFFFAOYSA-M
MW238.35 g/mol
LogP-1.28
Rot. Bonds2

About potassium 2-propan-2-ylbenzenesulfonate

potassium 2-propan-2-ylbenzenesulfonate (PubChem CID 23692415) has the molecular formula C9H11KO3S and a molecular weight of 238.35 g/mol. Its IUPAC name is potassium 2-propan-2-ylbenzenesulfonate.

Molecular Properties

Compound Namepotassium 2-propan-2-ylbenzenesulfonate
PubChem CID23692415
Molecular FormulaC9H11KO3S
Molecular Weight238.35 g/mol
Exact Mass238.01
IUPAC Namepotassium 2-propan-2-ylbenzenesulfonate
SMILESCC(C)c1ccccc1S(=O)(=O)[O-].[K+]
InChIInChI=1S/C9H12O3S.K/c1-7(2)8-5-3-4-6-9(8)13(10,11)12;/h3-7H,1-2H3,(H,10,11,12);/q;+1/p-1
InChIKeyMYGBBCKCTXSGOB-UHFFFAOYSA-M
XLogP-1.28
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.35
LogP ≤ 5-1.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze potassium 2-propan-2-ylbenzenesulfonate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of potassium 2-propan-2-ylbenzenesulfonate?
The IUPAC name of potassium 2-propan-2-ylbenzenesulfonate (CID 23692415) is potassium 2-propan-2-ylbenzenesulfonate.
What is the SMILES notation for potassium 2-propan-2-ylbenzenesulfonate?
The canonical SMILES for potassium 2-propan-2-ylbenzenesulfonate is CC(C)c1ccccc1S(=O)(=O)[O-].[K+].
What is the InChIKey of potassium 2-propan-2-ylbenzenesulfonate?
The InChIKey is MYGBBCKCTXSGOB-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H12O3S.K/c1-7(2)8-5-3-4-6-9(8)13(10,11)12;/h3-7H,1-2H3,(H,10,11,12);/q;+1/p-1.
What are the key properties of potassium 2-propan-2-ylbenzenesulfonate?
potassium 2-propan-2-ylbenzenesulfonate has a molecular weight of 238.35 g/mol, XLogP of -1.28, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for potassium 2-propan-2-ylbenzenesulfonate is sourced from PubChem (CID 23692415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).