3-Hydroxy-1-propanesulfonic acid sodium salt - ≥80% , CAS No.3542-44-7

CAS: 3542-44-7 Cat. No.: H119943 Molecular Weight: 162.14

GRADE & PURITY ≥80%

Synonyms

sodium 3-hydroxypropane-1-sulfonate | sodium 3-hydroxy-1-propanesulfonate | Sodium3-hydroxypropane-1-sulphonate | A855095 | 1-Propanesulfonic acid, 3-hydroxy-, sodium salt (1:1) | 3-Hydroxy-1-propanesulfonic acid sodium salt | NSC 84228 | EINECS 222-584-8

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

sodium 3-hydroxypropane-1-sulfonate | sodium 3-hydroxy-1-propanesulfonate | Sodium3-hydroxypropane-1-sulphonate | A855095 | 1-Propanesulfonic acid, 3-hydroxy-, sodium salt (1:1) | 3-Hydroxy-1-propanesulfonic acid sodium salt | NSC 84228 | EINECS 222-584-8

Specifications & Purity

≥80%

Storage

Room temperature

Shipped In

Normal

Purity

≥80%

Names and Identifiers

• Pubchem Sid: 488200530
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488200530
• Canonical Smiles: C(CO)CS(=O)(=O)[O-].[Na+]
• IUPAC Name: sodium;3-hydroxypropane-1-sulfonate
• InChIKey: CSKVLUWCGPWCQR-UHFFFAOYSA-M
• INCHI: 1S/C3H8O4S.Na/c4-2-1-3-8(5,6)7;/h4H,1-3H2,(H,5,6,7);/q;+1/p-1
• Isomeric SMILES: C(CO)CS(=O)(=O)[O-].[Na+]
• WGK Germany: 3
• Molecular Weight: 162.14
• Reaxy-Rn: 4023926
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=4023926&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 Primary alcohols 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 - Primary alcohol - Organosulfur compound - Organooxygen compound - Alcohol - 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

Mechanisms of Action

Chemical and Physical Properties

• Melt Point(°C): 260°C
• Molecular Weight: 162.140 g/mol
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 161.996 Da
• Monoisotopic Mass: 161.996 Da
• Topological Polar Surface Area: 85.800 Ų
• Heavy Atom Count: 9
• Formal Charge: 0
• Complexity: 134.000
• 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: 2

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