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CS-W001157 4
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3-(Methylsulfonyl)benzoic acid

  • CAS No. 5345-27-7

  • Cat. No. CS-W002527
  • Purity≥95%
  • MDL No.MFCD00216488

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

3-(Methylsulfonyl)benzoic acid|CS-W002527

Structure of 5345-27-7

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General Information

  • CAS No. 5345-27-7
  • Cat. No. CS-W002527
  • Purity ≥95%
  • MDL No. MFCD00216488
  • Storage Store at room temperature
  • Shipping Room temperature in continental US; may vary elsewhere.
  • Molecular Formula C₈H₈O₄S
  • Molecular Weight 200.21
  • Synonym(s) Benzoic acid, 3-(methylsulfonyl)-
  • SMILES CS(C1=CC=CC(C(O)=O)=C1)(=O)=O

Description

3-(Methylsulfonyl)benzoic acid features a sulfonate group that enhances solubility and metabolic stability, while the carboxylic acid moiety enables direct conjugation or derivatization. This combination facilitates integration into bioconjugation workflows and drug discovery scaffolds requiring polar, robust functional handles.

Application

3-(Methylsulfonyl)benzoic acid serves as a versatile building block in medicinal chemistry, enabling the introduction of both a sulfonamide handle and a carboxylic acid for conjugation or derivatization. Its ortho-sulfonyl group enhances metabolic stability and modulates solubility, while the carboxylic acid facilitates amide coupling, esterification, or salt formation. The compound exhibits excellent bench stability and is compatible with standard purification methods, making it well-suited for use in multi-step syntheses of bioactive molecules and API intermediates.

Synthesis

  • Route1

    References

    • Journal of the Chemical Society, , p. 763,766
  • Route2
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    • In-stock
      3-(Methylsulfonyl)benzoic acid|CS-W002527
      5345-27-7

    References

    • US2453232 , ;
  • Route3

    References

    • Journal of the Chemical Society, , vol. 119, p. 1796

Safety Information

Download SDS
GHS Pictogram :
GHS No : GHS07
Signal Word : Warning
UN#: N/A
Class : N/A
Packing Group : N/A
Hazard Statements : H302-H315-H319-H335
Precautionary Statements : P261-P264-P270-P271-P280-P302+P352-P304+P340-P305+P351+P338-P330-P362+P364-P403+P233-P405-P501

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Computational Chemistry Data

  • TPSA   71.44
  • LogP   0.7883
  • H_Acceptors   3
  • H_Donors   1
  • Rotatable_Bonds   2

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