Sodium 4-(pivaloyloxy)benzenesulfonate - ≥95% , CAS No.188114-91-2

CAS: 188114-91-2 Cat. No.: S1065779 PubChem CID: 23717480

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Especificaciones y pureza

≥95%

Condiciones de almacenamiento de almacenamiento

Room temperature

Pureza

≥95%

Nombres e identificadores

• Sonrisas canónicas: CC(C)(C)C(=O)OC1=CC=C(C=C1)S(=O)(=O)[O-].[Na+]
• IUPAC Name: sodium;4-(2,2-dimethylpropanoyloxy)benzenesulfonate
• InChIKey: YJWRXNUCTLGRAC-UHFFFAOYSA-M
• INCHI: 1S/C11H14O5S.Na/c1-11(2,3)10(12)16-8-4-6-9(7-5-8)17(13,14)15;/h4-7H,1-3H3,(H,13,14,15);/q;+1/p-1
• Isómeros SMILES: CC(C)(C)C(=O)OC1=CC=C(C=C1)S(=O)(=O)[O-].[Na+]
• CAS alternativo: 188114-91-2
• PubChem CID: 23717480

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Clase Phenol esters

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Phenol esters
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenol esters
• Alternative Parents: Benzenesulfonic acids and derivatives Benzenesulfonyl compounds 1-sulfo,2-unsubstituted aromatic compounds Phenoxy compounds Sulfonyls Organosulfonic acids Carboxylic acid esters Monocarboxylic acids and derivatives Organic sodium salts Organic oxides Hydrocarbon derivatives Carbonyl compounds Organic cations
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Phenol ester - Benzenesulfonate - Arylsulfonic acid or derivatives - Benzenesulfonyl group - 1-sulfo,2-unsubstituted aromatic compound - Phenoxy compound - Monocyclic benzene moiety - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Organosulfonic acid - Sulfonyl - Carboxylic acid ester - Carboxylic acid derivative - Monocarboxylic acid or derivatives - Organic alkali metal salt - Organic oxide - Organosulfur compound - Organooxygen compound - Organic oxygen compound - Hydrocarbon derivative - Carbonyl group - Organic sodium salt - Organic salt - Organic cation - Aromatic homomonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as phenol esters. These are aromatic compounds containing a benzene ring substituted by a hydroxyl group and an ester group.
• 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

Propiedades químicas y físicas

• Peso molecular: 280.270 g/mol
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 4
• Exact Mass: 280.038 Da
• Monoisotopic Mass: 280.038 Da
• Topological Polar Surface Area: 91.900 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 371.000
• 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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