Sodium 2-(methylamino)ethanesulfonate - 62-66% aqueous solution , CAS No.4316-74-9

CAS: 4316-74-9 Cat. No.: S303717 Molecular Weight: 161.15 EC Number: 224-339-0 PubChem CID: 23684896

GRADE & PURITY 62-66% aqueous solution

Synonyms

E76159 | Ethanesulfonic acid, 2-(cocomethylamino), sodium salt | Tox21_200996 | sodium 2-(methylamino)ethanesulfonate | A826195 | NCGC00258549-01 | EC 263-174-9 | Ethanesulfonic acid, 2-(methylamino)-, sodium salt (1:1) | 2-(1H-7-azabenzotriazol-1-yl) -1,

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

E76159 | Ethanesulfonic acid, 2-(cocomethylamino), sodium salt | Tox21_200996 | sodium 2-(methylamino)ethanesulfonate | A826195 | NCGC00258549-01 | EC 263-174-9 | Ethanesulfonic acid, 2-(methylamino)-, sodium salt (1:1) | 2-(1H-7-azabenzotriazol-1-yl) -1,

Specifications & Purity

62-66% aqueous solution

Storage

Room temperature

Shipped In

Normal

Names and Identifiers

• Pubchem Sid: 488200524
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488200524
• Canonical Smiles: CNCCS(=O)(=O)[O-].[Na+]
• IUPAC Name: sodium;2-(methylamino)ethanesulfonate
• InChIKey: KKDONKAYVYTWGY-UHFFFAOYSA-M
• INCHI: 1S/C3H9NO3S.Na/c1-4-2-3-8(5,6)7;/h4H,2-3H2,1H3,(H,5,6,7);/q;+1/p-1
• Isomeric SMILES: CNCCS(=O)(=O)[O-].[Na+]
• PubChem CID: 23684896
• Molecular Weight: 161.15

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 Dialkylamines Organic zwitterions Organic sodium salts Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Organosulfonic acid - Sulfonyl - Alkanesulfonic acid - Secondary aliphatic amine - Secondary amine - Organic alkali metal salt - Organic salt - Organic zwitterion - Organic oxide - Organic oxygen compound - Organic nitrogen compound - Amine - Organosulfur compound - Organonitrogen compound - Organic sodium salt - Hydrocarbon derivative - 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: 161.160 g/mol
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 161.012 Da
• Monoisotopic Mass: 161.012 Da
• Topological Polar Surface Area: 77.600 Ų
• Heavy Atom Count: 9
• Formal Charge: 0
• Complexity: 138.000
• 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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