3-(Trimethylsilyl)-1-propanesulfonic acid-d₆ sodium salt - ≥98 atom% D , CAS No.284664-85-3

CAS: 284664-85-3 Cat. No.: T471981 Molecular Weight: 224.36 PubChem CID: 16217601

GRADE & PURITY ≥98 atom% D

Synonyms

1-Propane-1,1,2,2,3,3-d6-sulfonic acid, 3-(trimethylsilyl)-, sodium salt (9CI) | sodium 3-(trimethylsilyl)-1-propanesulfonate-d6 | 3-(Trimethylsilyl)-1-propanesulfonic acid-d6 sodium salt, 98 atom % D | Sodium 3-(trimethylsilyl)(~2~H_6_)propane-1-sulfonat

Storage

Room temperature

Overview

3-(Trimethylsilyl)-1-propanesulfonic acid (also referred to as DSS (2,2-Dimethyl-2-silapentane-5-sulfonate)) is an internal standard for NMR (nuclear magnetic resonance) studies. It results in high intensity proton peaks which are easily identified. DSS also has negligible sensitivity towards pH and temperature changes.In exometabolome analysis using1H-NMR (nuclear magnetic resonance) spectroscopy, 3-(Trimethylsilyl)-1-propanesulfonic acid-d6sodium salt has been used as an internal standard for metabolite quantification. It has been used for the preparation of DMSO (dimethyl sulfoxide)/DSS solvent solution to make NMR leaf extract samples.

Specifications

Synonyms

1-Propane-1, 1, 2, 2, 3, 3-d6-sulfonic acid, 3-(trimethylsilyl)-, sodium salt (9CI) | sodium 3-(trimethylsilyl)-1-propanesulfonate-d6 | 3-(Trimethylsilyl)-1-propanesulfonic acid-d6 sodium salt, 98 atom % D | Sodium 3-(trimethylsilyl)(~2~H_6_)propane-1-sulfonat

Specifications & Purity

≥98 atom% D

Storage

Room temperature

Purity

≥98 atom% D

Names and Identifiers

• Canonical Smiles: C[Si](C)(C)CCCS(=O)(=O)[O-].[Na+]
• IUPAC Name: sodium;1,1,2,2,3,3-hexadeuterio-3-trimethylsilylpropane-1-sulfonate
• InChIKey: HWEXKRHYVOGVDA-CHBZFOKHSA-M
• INCHI: 1S/C6H16O3SSi.Na/c1-11(2,3)6-4-5-10(7,8)9;/h4-6H2,1-3H3,(H,7,8,9);/q;+1/p-1/i4D2,5D2,6D2
• Isomeric SMILES: [2H]C([2H])(C([2H])([2H])[Si](C)(C)C)C([2H])([2H])S(=O)(=O)[O-].[Na+]
• PubChem CID: 16217601
• Molecular Weight: 224.36

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Class Organic sulfonic acids and derivatives
      • Subclass Organosulfonic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Class: Organic sulfonic acids and derivatives
• Subclass: Organosulfonic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Organosulfonic acids
• Alternative Parents: Sulfonyls Alkanesulfonic acids Organic metalloid salts Organic sodium salts Organic oxides Hydrocarbon derivatives Alkylsilanes
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Alkanesulfonic acid - Sulfonyl - Organosulfonic acid - Organic alkali metal salt - Organic metalloid salt - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organic sodium salt - Organic salt - Organosilicon compound - Alkylsilane - Organosulfur compound - Aliphatic acyclic compound
• Description: This compound belongs to the class of organic compounds known as organosulfonic acids. These are compounds containing the sulfonic acid group, which has the general structure RS(=O)2OH (R is not a hydrogen atom).
• 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

• Melt Point(°C): 118-120℃ (lit.)
• Molecular Weight: 224.360 g/mol
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 4
• Exact Mass: 224.079 Da
• Monoisotopic Mass: 224.079 Da
• Topological Polar Surface Area: 65.600 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 202.000
• Isotope Atom Count: 6
• 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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