2,5-dimethylbenzene-1-sulfonic acid

• ChemBase ID: 105062
• Molecular Formular: C8H10O3S
• Molecular Mass: 186.2282
• Monoisotopic Mass: 186.03506518
• SMILES: Cc1cc(c(C)cc1)S(=O)(=O)O
• Canonical SMILES: Cc1ccc(c(c1)S(=O)(=O)O)C
• InChI: InChI=1S/C8H10O3S/c1-6-3-4-7(2)8(5-6)12(9,10)11/h3-5H,1-2H3,(H,9,10,11)
• InChIKey: IRLYGRLEBKCYPY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,5-dimethylbenzene-1-sulfonic acid
• IUPAC Traditional name: 2,5-dimethylbenzenesulfonic acid
• Synonyms: 2,5-Dimethylbenzenesulfonic acid; p-XYLENE-2-SULFONIC ACID

Database IDs

• CAS Number: 609-54-1
• EC Number: 210-193-5
• PubChem SID: 162092311
• PubChem CID: 11868

CALCULATED PROPERTIES

• Acid pKa: -1.9395026
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.19539975
• LogD (pH = 7.4): -0.19540344
• Log P: 2.1809952
• Molar Refractivity: 46.7629 cm^3
• Polarizability: 18.463673 Å^3
• Polar Surface Area: 54.37 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Condition: Room Temperature (15-30°C)

DETAILS

MP Biomedicals - 02158309

Reagent for serum cholestrol determination.

REFERENCES

• Watson, D., Clin. Chim. Acta , 5 : 637, (1960).