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CS-W001157 4
Total: USD 88.00

5-(Chlorosulfonyl)-2-methylbenzoic acid

  • CAS No. 89001-57-0

  • Cat. No. CS-W022259
  • Purity≥98%
  • MDL No.MFCD03989642

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

5-(Chlorosulfonyl)-2-methylbenzoic acid|CS-W022259

Structure of 89001-57-0

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General Information

  • CAS No. 89001-57-0
  • Cat. No. CS-W022259
  • Purity ≥98%
  • MDL No. MFCD03989642
  • Storage 4°C
  • Shipping Room temperature in continental US; may vary elsewhere.
  • Molecular Formula C₈H₇ClO₄S
  • Molecular Weight 234.66
  • Synonym(s) Benzoic acid, 5-(chlorosulfonyl)-2-methyl- (9CI)
  • SMILES O=C(O)C1=CC(S(=O)(Cl)=O)=CC=C1C

Description

5-(Chlorosulfonyl)-2-methylbenzoic acid features a chlorosulfonyl group flanked by a methyl-substituted aromatic ring and a carboxylic acid handle, enabling direct conjugation in electrophilic functionalization. This bench-stable derivative integrates readily into synthetic pathways requiring sulfonylating agents with orthogonal reactivity.

Application

5-(Chlorosulfonyl)-2-methylbenzoic acid serves as a versatile building block for sulfonamide and sulfonic acid derivatives, enabling efficient functionalization in medicinal chemistry and materials science. Its ortho-methyl group enhances stability and directs electrophilic substitution, while the chlorosulfonyl moiety offers high reactivity toward nucleophiles. The carboxylic acid functionality supports derivatization via esterification or amide coupling, facilitating integration into complex molecular architectures.

Synthesis

  • Route1
    • o-Toluic acid Tolvaptan  Impurity|CS-0229343
      118-90-1
    • ~91%
    • In-stock
      5-(Chlorosulfonyl)-2-methylbenzoic acid|CS-W022259
      89001-57-0

    References

    • Yang, Yung-Lin; Rajagopal, Basker; Liang, Chien-Fu; Chen, Chun-Chi; Lai, Hsiu-Ping; Chou, Chih-Hung; Lee, Yen-Pin; Yang, Yen-Ling; Zeng, Jing-Wen; Ou, Chun-Lin; Lin, Po-Chiao Tetrahedron, 2013 , vol. 69, # 12 p. 2640 - 2646
  • Route2
    • o-Toluic acid Tolvaptan  Impurity|CS-0229343
      118-90-1
    • null|null
      7790-94-5
    • ~80%
    • In-stock
      5-(Chlorosulfonyl)-2-methylbenzoic acid|CS-W022259
      89001-57-0

    References

    • PFIZER PRODUCTS INC. Patent: WO2005/92845 A1, 2005 ; Location in patent: Page/Page column 136 ; WO 2005/092845 A1
  • Route3
    • null|null
      95-49-8
    • ~%
    • In-stock
      5-(Chlorosulfonyl)-2-methylbenzoic acid|CS-W022259
      89001-57-0

    References

    • US2237974 , ;

Safety Information

Download SDS
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

Quality Control

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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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