Sodium 1-octanesulfonate monohydrate - for ion pair chromatography, UltraPureChrom™, ≥99%(T) , CAS No.207596-29-0

CAS: 207596-29-0 Cat. No.: S432305 Molecular Weight: 234.29 Beilstein Registry Number: 3574240 EC Number: 695-274-7

GRADE & PURITY for Ion pair chromatography, UltraPureChrom™, ≥99%(T)

Synonyms

1-OCTANESULFONIC ACID, SODIUM SALT, MONOHYDRATE | F10031 | FT-0688124 | sodium hydrate octane-1-sulfonate | A879449 | MBURIAHQXJQKRE-UHFFFAOYSA-M | EN300-1268110 | C8H19NaO4S | DTXSID40635416 | SODIUM 1-OCTANESULFONATE HYDRATE | Sodium Octane-1-sulfonate

Storage

Room temperature

Overview

Sodium 1-octanesulfonate monohydrate is an ion-pair reagent suitable for cation separation sorted by carbon chain length.

Application

Sodium 1-octanesulfonate monohydrate may be used as an ion pair reagent for the determination of trigonelline in coffee samples by ion-pair chromatography. It may also be used as a mobile phase additive and diluent in the identification, assay and impurity profile analysis of methylseleno-L-cysteine (L-SeMC) bulk drug by reversed-phase ion-pairing HPLC method with UV detection.

Specifications

Synonyms

1-OCTANESULFONIC ACID, SODIUM SALT, MONOHYDRATE | F10031 | FT-0688124 | sodium hydrate octane-1-sulfonate | A879449 | MBURIAHQXJQKRE-UHFFFAOYSA-M | EN300-1268110 | C8H19NaO4S | DTXSID40635416 | SODIUM 1-OCTANESULFONATE HYDRATE | Sodium Octane-1-sulfonate

Specifications & Purity

for ion pair chromatography, UltraPureChrom™, ≥99%(T)

Storage

Room temperature

Grade

for Ion pair chromatography, UltraPureChrom™

Purity

≥99%(T)

Names and Identifiers

• Canonical Smiles: CCCCCCCCS(=O)(=O)[O-].O.[Na+]
• IUPAC Name: sodium;octane-1-sulfonate;hydrate
• InChIKey: MBURIAHQXJQKRE-UHFFFAOYSA-M
• INCHI: 1S/C8H18O3S.Na.H2O/c1-2-3-4-5-6-7-8-12(9,10)11;;/h2-8H2,1H3,(H,9,10,11);;1H2/q;+1;/p-1
• Isomeric SMILES: CCCCCCCCS(=O)(=O)[O-].O.[Na+]
• WGK Germany: 3
• Molecular Weight: 234.29
• Beilstein: 3574240
• Reaxy-Rn: 30312007
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=30312007&ln=

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 sodium salts Organic oxides Hydrocarbon derivatives Organic cations
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Alkanesulfonic acid - Sulfonyl - Organosulfonic 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 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): ≥300 °C
• Molecular Weight: 234.290 g/mol
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 7
• Exact Mass: 234.09 Da
• Monoisotopic Mass: 234.09 Da
• Topological Polar Surface Area: 66.600 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 184.000
• 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: 3

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