CAS 80998-71-6

2-(Chlorosulfonyl)-4-methylbenzoic acid

Description:

2-(Chlorosulfonyl)-4-methylbenzoic acid, with the CAS number 80998-71-6, is an organic compound characterized by the presence of a benzoic acid structure substituted with a chlorosulfonyl group and a methyl group. This compound typically appears as a solid at room temperature and is soluble in polar organic solvents. The chlorosulfonyl group (-SO2Cl) is a highly reactive functional group, making this compound useful in various chemical reactions, particularly in the synthesis of sulfonamide derivatives and other sulfonyl-containing compounds. The presence of the carboxylic acid (-COOH) group contributes to its acidity and potential reactivity in nucleophilic substitution reactions. Additionally, the methyl group at the para position relative to the carboxylic acid influences the compound's steric and electronic properties, affecting its reactivity and interaction with other molecules. Due to its functional groups, this compound may be utilized in pharmaceuticals, agrochemicals, and materials science, although handling precautions are necessary due to its reactive nature.

Formula: C₈H₇ClO₄S

InChI: InChI=1S/C8H7ClO4S/c1-5-2-3-6(8(10)11)7(4-5)14(9,12)13/h2-4H,1H3,(H,10,11)

InChI key: InChIKey=FBFNWNSDJFRTHI-UHFFFAOYSA-N

SMILES: S(Cl)(=O)(=O)C1=C(C(O)=O)C=CC(C)=C1

Synonyms:

• Benzoic acid, 2-(chlorosulfonyl)-4-methyl-
• 2-(Chlorosulfonyl)-4-methylbenzoic acid