Choline sulfate , CAS No.4858-96-2

CAS: 4858-96-2 Cat. No.: C1032499 PubChem CID: 485

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: C[N+](C)(C)CCOS(=O)(=O)[O-]
• IUPAC Name: 2-(trimethylazaniumyl)ethyl sulfate
• InChIKey: WXCQAWGXWVRCGP-UHFFFAOYSA-N
• INCHI: 1S/C5H13NO4S/c1-6(2,3)4-5-10-11(7,8)9/h4-5H2,1-3H3
• Isomeric SMILES: C[N+](C)(C)CCOS(=O)(=O)[O-]
• Alternate CAS: 4858-96-2
• PubChem CID: 485
• NSC Number: 46242
• MeSH Entry Terms: 2-Hydroxy-N,N,N-trimethylethanaminium;Bitartrate, Choline;Bursine;Chloride, Choline;Choline;Choline Bitartrate;Choline Chloride;Choline Citrate;Choline Hydroxide;Choline O Sulfate;Choline O-Sulfate;Citrate, Choline;Fagine;Hydroxide, Choline;O-Sulfate, Cho

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Class Organic sulfuric acids and derivatives
      • Subclass Sulfuric acid esters

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Class: Organic sulfuric acids and derivatives
• Subclass: Sulfuric acid esters
• Intermediate Tree Nodes: Not available
• Direct Parent: Sulfuric acid monoesters
• Alternative Parents: Alkyl sulfates Tetraalkylammonium salts Organopnictogen compounds Organooxygen compounds Organic salts Organic oxides Hydrocarbon derivatives Amines
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Alkyl sulfate - Sulfate-ester - Sulfuric acid monoester - Tetraalkylammonium salt - Quaternary ammonium salt - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organic salt - Organooxygen compound - Organonitrogen compound - Amine - Aliphatic acyclic compound
• Description: This compound belongs to the class of organic compounds known as sulfuric acid monoesters. These are organic compounds containing the sulfuric acid monoester functional group, with the generic structure ROS(O)(=O)=O, (R=organyl group).
• External Descriptors: a small molecule

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: 183.230 g/mol
• XLogP3: -0.900
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 183.057 Da
• Monoisotopic Mass: 183.057 Da
• Topological Polar Surface Area: 74.800 Ų
• Heavy Atom Count: 11
• 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: 1