3-Oxobenzo[d]isothiazole-2(3H)-carbaldehyde 1,1-dioxide

Name: 3-Oxobenzo[d]isothiazole-2(3H)-carbaldehyde 1,1-dioxide
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CAS No. 50978-45-5
Cat. No. CS-0106913
Purity≥97%
MDL No.MFCD23380208

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3-Oxobenzo[d]isothiazole-2(3H)-carbaldehyde 1,1-dioxide|CS-0106913

Structure of 50978-45-5

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General Information

CAS No. 50978-45-5
Cat. No. CS-0106913
Purity ≥97%
MDL No. MFCD23380208
Storage -20°C, stored under nitrogen
Shipping Room temperature in continental US; may vary elsewhere.
Molecular Formula C₈H₅NO₄S
Molecular Weight 211.19
Synonym(s) N-Formylsaccharin
SMILES O=CN(C(C1=C2C=CC=C1)=O)S2(=O)=O

Description

This electron-deficient heterocyclic aldehyde features a fused benzo[d]isothiazole core with both carbonyl and sulfone functionalities, enabling direct incorporation into complex molecular architectures. The 1,1-dioxide group enhances stability and polarity, facilitating handling under standard conditions while maintaining reactivity for conjugate additions and transition-metal-catalyzed couplings.

Application

3-Oxobenzo[d]isothiazole-2(3H)-carbaldehyde 1,1-dioxide serves as a versatile building block in heterocyclic synthesis, enabling efficient access to complex sulfonamide-containing scaffolds. Its electrophilic carbonyl and sulfonyl groups facilitate nucleophilic addition and condensation reactions under mild conditions. The molecule exhibits good bench stability and compatibility with diverse functional groups, making it well-suited for iterative synthesis strategies in medicinal chemistry and process development workflows.

Synthesis

Route1
- In-stock
  
  81-07-2
- 2258-42-6
- ~89%
- In-stock
  
  50978-45-5
References
- Cochet, Thomas; Bellosta, Veronique; Greiner, Alfred; Roche, Didier; Cossy, Janine Synlett, 2011 , # 13 p. 1920 - 1922

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 71.52
LogP -0.0125
H_Acceptors 4
H_Donors 0
Rotatable_Bonds 1

Other Classifications

Building Blocks Skeleton Aromatic heterocycle compounds Benzothiazole compounds

Chemical Synthesis Synthetic Reagents C-C Bond Formation Carbon Monoxide Surrogate Reagents

Chemical Synthesis Synthetic Reagents C-X(Non-Halogen) Bond Formation Formylation

Key Words

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3-Oxobenzo[d]isothiazole-2(3H)-carbaldehyde 1,1-dioxide

CAS No. 50978-45-5

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