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CS-W001157 4
Total: USD 88.00

3-(Fluorosulfonyl)benzoic acid

  • CAS No. 454-95-5

  • Cat. No. CS-0119956
  • Purity≥97%
  • MDL No.MFCD00007415

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

3-(Fluorosulfonyl)benzoic acid|CS-0119956

Structure of 454-95-5

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General Information

  • CAS No. 454-95-5
  • Cat. No. CS-0119956
  • Purity ≥97%
  • MDL No. MFCD00007415
  • Storage 4°C
  • Shipping Room temperature in continental US; may vary elsewhere.
  • Molecular Formula C₇H₅FO₄S
  • Molecular Weight 204.18
  • Synonym(s) 3-(fluorosulphonyl)benzoic acid
  • SMILES O=C(O)C1=CC=CC(S(=O)(F)=O)=C1

Application

3-(Fluorosulfonyl)benzoic acid serves as a versatile building block for sulfonamide synthesis and functional group interconversions. Its fluorosulfonyl group enables direct nucleophilic substitution, facilitating the construction of bioactive sulfonamide motifs. The carboxylic acid functionality supports derivatization via standard esterification or amide coupling protocols. The molecule exhibits good bench stability and facilitates purification by recrystallization, making it suitable for use in medicinal chemistry and process development workflows.

Synthesis

  • Route1

    References

    • Grimster, Neil P.; Connelly, Stephen; Baranczak, Aleksandra; Dong, Jiajia; Krasnova, Larissa B.; Sharpless, K. Barry; Powers, Evan T.; Wilson, Ian A.; Kelly, Jeffery W. Journal of the American Chemical Society, 2013 , vol. 135, # 15 p. 5656 - 5668
  • Route2

    References

    • Grimster, Neil P.; Connelly, Stephen; Baranczak, Aleksandra; Dong, Jiajia; Krasnova, Larissa B.; Sharpless, K. Barry; Powers, Evan T.; Wilson, Ian A.; Kelly, Jeffery W. Journal of the American Chemical Society, 2013 , vol. 135, # 15 p. 5656 - 5668
  • Route3
    • In-stock
      3-(Chlorosulfonyl)benzoic acid|CS-W014244
      4025-64-3
    • null|null
      7789-21-1
    • ~%
    • In-stock
      3-(Fluorosulfonyl)benzoic acid|CS-0119956
      454-95-5

    References

    • Steinkopf Journal fuer Praktische Chemie (Leipzig), 1927 , vol. <2> 117, p. 21

Safety Information

Download SDS
GHS Pictogram :
GHS No : GHS05
Signal Word : Danger
UN#: 3261
Class : 8
Packing Group : Ⅱ
Hazard Statements : H314-H318
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   1.043
  • H_Acceptors   3
  • H_Donors   1
  • Rotatable_Bonds   2

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