potassium (4-methylphenyl)methanesulfonate

C8H9KO3S — CID 23689308

IUPACpotassium (4-methylphenyl)methanesulfonate
SMILESCc1ccc(CS(=O)(=O)[O-])cc1.[K+]
InChIInChI=1S/C8H10O3S.K/c1-7-2-4-8(5-3-7)6-12(9,10)11;/h2-5H,6H2,1H3,(H,9,10,11);/q;+1/p-1
InChIKeyIATWZAQVLALCDQ-UHFFFAOYSA-M
MW224.32 g/mol
LogP-1.96
Rot. Bonds2

About potassium (4-methylphenyl)methanesulfonate

potassium (4-methylphenyl)methanesulfonate (PubChem CID 23689308) has the molecular formula C8H9KO3S and a molecular weight of 224.32 g/mol. Its IUPAC name is potassium (4-methylphenyl)methanesulfonate.

Molecular Properties

Compound Namepotassium (4-methylphenyl)methanesulfonate
PubChem CID23689308
Molecular FormulaC8H9KO3S
Molecular Weight224.32 g/mol
Exact Mass223.99
IUPAC Namepotassium (4-methylphenyl)methanesulfonate
SMILESCc1ccc(CS(=O)(=O)[O-])cc1.[K+]
InChIInChI=1S/C8H10O3S.K/c1-7-2-4-8(5-3-7)6-12(9,10)11;/h2-5H,6H2,1H3,(H,9,10,11);/q;+1/p-1
InChIKeyIATWZAQVLALCDQ-UHFFFAOYSA-M
XLogP-1.96
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.32
LogP ≤ 5-1.96
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-methylphenyl)methanesulfonate?
The IUPAC name of potassium (4-methylphenyl)methanesulfonate (CID 23689308) is potassium (4-methylphenyl)methanesulfonate.
What is the SMILES notation for potassium (4-methylphenyl)methanesulfonate?
The canonical SMILES for potassium (4-methylphenyl)methanesulfonate is Cc1ccc(CS(=O)(=O)[O-])cc1.[K+].
What is the InChIKey of potassium (4-methylphenyl)methanesulfonate?
The InChIKey is IATWZAQVLALCDQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H10O3S.K/c1-7-2-4-8(5-3-7)6-12(9,10)11;/h2-5H,6H2,1H3,(H,9,10,11);/q;+1/p-1.
What are the key properties of potassium (4-methylphenyl)methanesulfonate?
potassium (4-methylphenyl)methanesulfonate has a molecular weight of 224.32 g/mol, XLogP of -1.96, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for potassium (4-methylphenyl)methanesulfonate is sourced from PubChem (CID 23689308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).