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CS-W001157 4
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3-Chlorosulfonyl-4-methylbenzoic acid

  • CAS No. 2548-29-0

  • Cat. No. CS-0153567
  • Purity≥96%
  • MDL No.None

*For research and further manufacturing use only, not for direct human use.

3-Chlorosulfonyl-4-methylbenzoic acid|CS-0153567

Structure of 2548-29-0

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General Information

  • CAS No. 2548-29-0
  • Cat. No. CS-0153567
  • Purity ≥96%
  • MDL No. None
  • Storage 4°C
  • Shipping Room temperature in continental US; may vary elsewhere.
  • Molecular Formula C₈H₇ClO₄S
  • Molecular Weight 234.66
  • Synonym(s) Benzoic acid, 3-(chlorosulfonyl)-4-methyl-
  • SMILES CC1=C(C=C(C=C1)C(=O)O)S(=O)(=O)Cl

Description

3-Chlorosulfonyl-4-methylbenzoic acid features a chlorosulfonyl group flanked by a methyl-substituted aromatic ring and a carboxylic acid moiety, enabling direct coupling reactions. This reactivity profile supports efficient derivatization in synthetic organic chemistry, particularly for sulfonamide formation and conjugation workflows under standard conditions.

Application

3-Chlorosulfonyl-4-methylbenzoic acid serves as a versatile building block for sulfonamide and sulfonyl chloride functionalization in medicinal chemistry. Its orthogonal reactivity enables selective derivatization of amine nucleophiles while maintaining compatibility with common protecting groups. The methyl and carboxylic acid functionalities support further functionalization, facilitating the synthesis of bioactive heterocycles and API intermediates. Bench-stable and readily purified by recrystallization, it functions reliably in standard coupling protocols.

Safety Information

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GHS Pictogram :
GHS No : GHS05
Signal Word : Danger
UN#: 3261
Class : 8
Packing Group : Ⅲ
Hazard Statements : H314
Precautionary Statements : P260-P264-P280-P301+P330+P331-P304+P340-P363-P405-P501

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Computational Chemistry Data

  • TPSA   71.44
  • LogP   1.62072
  • H_Acceptors   3
  • H_Donors   1
  • Rotatable_Bonds   2

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