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CS-W001157 4
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3-(Methylsulfonamido)benzoic acid

  • CAS No. 28547-13-9

  • Cat. No. CS-0106508
  • Purity≥98%
  • MDL No.MFCD00596197

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

3-(Methylsulfonamido)benzoic acid|CS-0106508

Structure of 28547-13-9

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General Information

  • CAS No. 28547-13-9
  • Cat. No. CS-0106508
  • Purity ≥98%
  • MDL No. MFCD00596197
  • Storage Store at room temperature
  • Shipping Room temperature in continental US; may vary elsewhere.
  • Molecular Formula C₈H₉NO₄S
  • Molecular Weight 215.23
  • Synonym(s) M-(METHANESULFONAMIDO)BENZOIC ACID
  • SMILES CS(=O)(NC1=CC(C(O)=O)=CC=C1)=O

Description

This methylsulfonamido-substituted benzoic acid integrates a polar sulfonamide group with a carboxylic acid functionality, enabling versatile conjugation and solubility enhancement in medicinal chemistry applications. The para-positioned sulfonamide imparts strong hydrogen-bonding capacity, while the acid moiety facilitates derivatization under standard coupling conditions.

Application

3-(Methylsulfonamido)benzoic acid serves as a versatile building block in medicinal chemistry, enabling the construction of bioactive heterocycles and pharmaceutical scaffolds. Its orthogonal functional groups—carboxylic acid and methylsulfonamide—facilitate diverse coupling reactions, including amide bond formation and Suzuki-Miyaura cross-coupling. The molecule exhibits good bench stability, solubility in common organic solvents, and compatibility with standard purification methods, making it well-suited for iterative synthesis workflows in API development.

Synthesis

  • Route1

    References

    • Chemical and Pharmaceutical Bulletin, , vol. 44, # 10 p. 1865 - 1870
  • Route2
    • Ethyl 3-(methylsulfonamido)benzoate|CS-0316829
      93884-11-8
    • ~%
    • In-stock
      3-(Methylsulfonamido)benzoic acid|CS-0106508
      28547-13-9

    References

    • Chemical and Pharmaceutical Bulletin, , vol. 44, # 10 p. 1865 - 1870

Safety Information

Download SDS
GHS Pictogram :
GHS No : GHS05
Signal Word : Danger
UN#: 1759
Class : 8
Packing Group : Ⅲ
Hazard Statements : H314
Precautionary Statements : P260-P264-P280-P301+P330+P331-P303+P361+P353-P304+P340-P305+P351+P338-P363-P405-P501

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Computational Chemistry Data

  • TPSA   83.47
  • LogP   0.7563
  • H_Acceptors   3
  • H_Donors   2
  • Rotatable_Bonds   3

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