potassium 4-methylbenzenesulfonate

C7H7KO3S — CID 23689124

IUPACpotassium 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)[O-])cc1.[K+]
InChIInChI=1S/C7H8O3S.K/c1-6-2-4-7(5-3-6)11(8,9)10;/h2-5H,1H3,(H,8,9,10);/q;+1/p-1
InChIKeyGHKGUEZUGFJUEJ-UHFFFAOYSA-M
MW210.29 g/mol
LogP-2.10
Rot. Bonds1

About potassium 4-methylbenzenesulfonate

potassium 4-methylbenzenesulfonate (PubChem CID 23689124) has the molecular formula C7H7KO3S and a molecular weight of 210.29 g/mol. Its IUPAC name is potassium 4-methylbenzenesulfonate.

Molecular Properties

Compound Namepotassium 4-methylbenzenesulfonate
PubChem CID23689124
Molecular FormulaC7H7KO3S
Molecular Weight210.29 g/mol
Exact Mass209.98
IUPAC Namepotassium 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)[O-])cc1.[K+]
InChIInChI=1S/C7H8O3S.K/c1-6-2-4-7(5-3-6)11(8,9)10;/h2-5H,1H3,(H,8,9,10);/q;+1/p-1
InChIKeyGHKGUEZUGFJUEJ-UHFFFAOYSA-M
XLogP-2.10
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.29
LogP ≤ 5-2.10
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 4-methylbenzenesulfonate?
The IUPAC name of potassium 4-methylbenzenesulfonate (CID 23689124) is potassium 4-methylbenzenesulfonate.
What is the SMILES notation for potassium 4-methylbenzenesulfonate?
The canonical SMILES for potassium 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)[O-])cc1.[K+].
What is the InChIKey of potassium 4-methylbenzenesulfonate?
The InChIKey is GHKGUEZUGFJUEJ-UHFFFAOYSA-M. The full InChI is InChI=1S/C7H8O3S.K/c1-6-2-4-7(5-3-6)11(8,9)10;/h2-5H,1H3,(H,8,9,10);/q;+1/p-1.
What are the key properties of potassium 4-methylbenzenesulfonate?
potassium 4-methylbenzenesulfonate has a molecular weight of 210.29 g/mol, XLogP of -2.10, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for potassium 4-methylbenzenesulfonate is sourced from PubChem (CID 23689124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).