Sodium tert-butylsulfinate - ≥97% , CAS No.69152-35-8

CAS: 69152-35-8 Cat. No.: S487235 Molecular Weight: 144.17 EC Number: 887-459-8 PubChem CID: 23685749

GRADE & PURITY ≥97%

Synonyms

TBS-Na

Storage

Room temperature

Overview

Description

The following Baran Sulfinate is a part of a toolbox of diversification reagents, which are ideal for the late-stage functionalization of nitrogen-containing heterocycles. The regioselectivity can be effectively tuned by modification of the pH and solvent selection.Radical-Based Regioselective C–H Functionalization of Electron-Deficient Heteroarenes: Scope; Tunability; and Predictability

Specifications

Synonyms

TBS-Na

Specifications & Purity

≥97%

Storage

Room temperature

Purity

≥97%

Names and Identifiers

• Pubchem Sid: 504769659
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504769659
• Canonical Smiles: CC(C)(C)S(=O)[O-].[Na+]
• IUPAC Name: sodium;2-methylpropane-2-sulfinate
• InChIKey: VOHJOJMSAGPWBW-UHFFFAOYSA-M
• INCHI: 1S/C4H10O2S.Na/c1-4(2,3)7(5)6;/h1-3H3,(H,5,6);/q;+1/p-1
• Isomeric SMILES: CC(C)(C)S(=O)[O-].[Na+]
• PubChem CID: 23685749
• Molecular Weight: 144.17

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Class Sulfinic acids and derivatives
      • Subclass Alkanesulfinic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Class: Sulfinic acids and derivatives
• Subclass: Alkanesulfinic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Alkanesulfinic acids
• Alternative Parents: Organosulfur compounds Organic sodium salts Organic oxides Hydrocarbon derivatives Organic cations
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Alkanesulfinic acid - Organic alkali metal salt - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organic sodium salt - Organic salt - Organosulfur compound - Organic cation - Aliphatic acyclic compound
• Description: This compound belongs to the class of organic compounds known as alkanesulfinic acids. These are organosulfur compounds containing an aliphatic group attached to a sulfinic acid group (or a derivative thereof), with the general formula RSO2R' (R= alkyl, R'=H).
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Chemical and Physical Properties

• Flash Point(°F): Not applicable
• Flash Point(°C): Not applicable
• Molecular Weight: 144.170 g/mol
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 144.022 Da
• Monoisotopic Mass: 144.022 Da
• Topological Polar Surface Area: 59.300 Ų
• Heavy Atom Count: 8
• Formal Charge: 0
• Complexity: 86.500
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 2

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