(S)-Ethyl 4-(1-hydrazinylethyl)benzoate Benzenesulfonate - ≥98% , CAS No.934495-38-2

CAS: 934495-38-2 Cat. No.: S937170 Número EC: 680-484-3 PubChem CID: 71650816

GRADE & PURITY ≥98%

Storage

Room temperature

Specifications

Especificaciones y pureza

≥98%

Condiciones de almacenamiento de almacenamiento

Room temperature

Pureza

≥98%

Nombres e identificadores

• Sonrisas canónicas: CCOC(=O)C1=CC=C(C=C1)C(C)NN.C1=CC=C(C=C1)S(=O)(=O)O
• IUPAC Name: benzenesulfonic acid;ethyl 4-[(1S)-1-hydrazinylethyl]benzoate
• InChIKey: RKELBFSJSQMTLO-QRPNPIFTSA-N
• INCHI: 1S/C11H16N2O2.C6H6O3S/c1-3-15-11(14)10-6-4-9(5-7-10)8(2)13-12;7-10(8,9)6-4-2-1-3-5-6/h4-8,13H,3,12H2,1-2H3;1-5H,(H,7,8,9)/t8-;/m0./s1
• Isómeros SMILES: CCOC(=O)C1=CC=C(C=C1)[C@H](C)NN.C1=CC=C(C=C1)S(=O)(=O)O
• PubChem CID: 71650816

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Clase Benzene and substituted derivatives
      • Subclass Benzoic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzoic acid esters
• Alternative Parents: Benzenesulfonic acids and derivatives Benzenesulfonyl compounds 1-sulfo,2-unsubstituted aromatic compounds Benzoyl derivatives Sulfonyls Organosulfonic acids Carboxylic acid esters Alkylhydrazines Organooxygen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Not available
• Substituents: Benzoate ester - Benzenesulfonate - Arylsulfonic acid or derivatives - Benzenesulfonyl group - 1-sulfo,2-unsubstituted aromatic compound - Benzoyl - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Sulfonyl - Organosulfonic acid - Carboxylic acid ester - Carboxylic acid derivative - Alkylhydrazine - Organic oxide - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Hydrazine derivative - Organic oxygen compound - Organic nitrogen compound - Hydrocarbon derivative - Aromatic homomonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as benzoic acid esters. These are ester derivatives of benzoic acid.
• 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: 366.400 g/mol
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 6
• Exact Mass: 366.125 Da
• Monoisotopic Mass: 366.125 Da
• Topological Polar Surface Area: 127.000 Ų
• Heavy Atom Count: 25
• Formal Charge: 0
• Complexity: 384.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 1
• 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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