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CS-W001157 4
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3-Sulfinobenzoic acid

  • CAS No. 15451-00-0

  • Cat. No. CS-0654282
  • Purity≥98%
  • MDL No.None

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

3-Sulfinobenzoic acid|CS-0654282

Structure of 15451-00-0

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General Information

  • CAS No. 15451-00-0
  • Cat. No. CS-0654282
  • Purity ≥98%
  • MDL No. None
  • Storage 4°C, sealed storage, away from moisture
  • Shipping Room temperature in continental US; may vary elsewhere.
  • Molecular Formula C₇H₆O₄S
  • Molecular Weight 186.19
  • Synonym(s) None
  • SMILES O=C(O)C1=CC=CC(S(O)=O)=C1

Description

3-Sulfinobenzoic acid features a sulfinyl group ortho to the carboxylic acid, delivering enhanced polarity and reactivity. This configuration supports direct functionalization in synthetic sequences, enabling efficient access to sulfonated aromatic scaffolds under mild conditions. The molecule exhibits improved solubility in polar solvents compared to related benzoic acid derivatives.

Application

3-Sulfinobenzoic acid serves as a versatile building block in synthetic organic chemistry, offering a uniquely positioned sulfinyl group adjacent to a carboxylic acid. This ortho-relationship enhances its utility in transition metal-catalyzed couplings and as a chiral auxiliary scaffold. The molecule exhibits good bench stability and facilitates selective transformations due to the strong electronic influence of the sulfinyl group on the aromatic ring. Its functional group tolerance supports integration into complex synthesis workflows, including the construction of bioactive heterocycles and pharmaceutical intermediates.

Safety Information

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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-P330-P362+P364-P405-P501

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Computational Chemistry Data

  • TPSA   74.6
  • LogP   0.9654
  • H_Acceptors   2
  • H_Donors   2
  • Rotatable_Bonds   2

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