Sodium 1-propanesulfonate monohydrate - for ion pair chromatography, ≥99% , CAS No.304672-01-3

CAS: 304672-01-3 Cat. No.: S120540 Molecular Weight: 164.16 Beilstein Registry Number: 3714817 PubChem CID: 23664778

GRADE & PURITY for Ion pair chromatography, ≥99%

Synonyms

1-Propanesulfonic acid sodium salt monohydrate | Sodium 1-propanesulfonate monohydrate | 1-Propanesulfonic acid, sodium salt, hydrate (1:1:1) | C3H9NaO4S | MFCD00167033 | SCHEMBL60894 | J-017967 | SodiumPropane-1-sulfonateHydrate | sodium;propane-1-sulfon

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

1-Propanesulfonic acid sodium salt monohydrate | Sodium 1-propanesulfonate monohydrate | 1-Propanesulfonic acid, sodium salt, hydrate (1:1:1) | C3H9NaO4S | MFCD00167033 | SCHEMBL60894 | J-017967 | SodiumPropane-1-sulfonateHydrate | sodium;propane-1-sulfon

Specifications & Purity

for ion pair chromatography, ≥99%

Storage

Room temperature

Shipped In

Normal

Grade

for Ion pair chromatography

Purity

≥99%

Names and Identifiers

• Canonical Smiles: CCCS(=O)(=O)[O-].O.[Na+]
• IUPAC Name: sodium;propane-1-sulfonate;hydrate
• InChIKey: QBQVXXQXZXDEHE-UHFFFAOYSA-M
• INCHI: 1S/C3H8O3S.Na.H2O/c1-2-3-7(4,5)6;;/h2-3H2,1H3,(H,4,5,6);;1H2/q;+1;/p-1
• Isomeric SMILES: CCCS(=O)(=O)[O-].O.[Na+]
• WGK Germany: 3
• PubChem CID: 23664778
• Molecular Weight: 164.16
• Beilstein: 3714817

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

• Molecular Weight: 164.160 g/mol
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 164.012 Da
• Monoisotopic Mass: 164.012 Da
• Topological Polar Surface Area: 66.600 Ų
• Heavy Atom Count: 9
• Formal Charge: 0
• Complexity: 122.000
• 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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