3-Allyloxy-2-hydroxy-1-propanesulfonic acid sodium salt solution - 40 wt. % in H2O , CAS No.52556-42-0

CAS: 52556-42-0 Cat. No.: S193746 Molecular Weight: 218.2 EC Number: 258-004-5 PubChem CID: 23677323

GRADE & PURITY 40 wt. % in H2O

Synonyms

SCHEMBL690599 | sodium 3-(allyloxy)-2-hydroxypropane-1-sulfonate | MFCD00080396 | G49391UTKD | 1-Propanesulfonic acid, 2-hydroxy-3-(2-propen-1-yloxy)-, sodium salt (1:1) | EINECS 258-004-5 | SODIUM 2-HYDROXY-3-(2-PROPENYLOXY)-1-PROPANESULFONATE | SY006657

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

SCHEMBL690599 | sodium 3-(allyloxy)-2-hydroxypropane-1-sulfonate | MFCD00080396 | G49391UTKD | 1-Propanesulfonic acid, 2-hydroxy-3-(2-propen-1-yloxy)-, sodium salt (1:1) | EINECS 258-004-5 | SODIUM 2-HYDROXY-3-(2-PROPENYLOXY)-1-PROPANESULFONATE | SY006657

Specifications & Purity

40 wt. % in H2O

Storage

Room temperature

Shipped In

Normal

Names and Identifiers

• Pubchem Sid: 504769614
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504769614
• Canonical Smiles: C=CCOCC(CS(=O)(=O)[O-])O.[Na+]
• IUPAC Name: sodium;2-hydroxy-3-prop-2-enoxypropane-1-sulfonate
• InChIKey: CJGJYOBXQLCLRG-UHFFFAOYSA-M
• INCHI: 1S/C6H12O5S.Na/c1-2-3-11-4-6(7)5-12(8,9)10;/h2,6-7H,1,3-5H2,(H,8,9,10);/q;+1/p-1
• Isomeric SMILES: C=CCOCC(CS(=O)(=O)[O-])O.[Na+]
• PubChem CID: 23677323
• Molecular Weight: 218.2

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 Secondary alcohols Dialkyl ethers Organic sodium salts Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Organosulfonic acid - Sulfonyl - Alkanesulfonic acid - Secondary alcohol - Dialkyl ether - Ether - Organic alkali metal salt - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organosulfur compound - Organooxygen compound - Alcohol - Organic salt - Organic sodium salt - 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

• Refractive Index: 1.394
• Molecular Weight: 218.210 g/mol
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 6
• Exact Mass: 218.022 Da
• Monoisotopic Mass: 218.022 Da
• Topological Polar Surface Area: 95.000 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 220.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• 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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