(E)-3-Ethoxy-2-(propane-2-sulfonyl)-acrylonitrile , CAS No.175201-71-5

CAS: 175201-71-5 Cat. No.: E1284090 Formula: C₈H₁₃NO₃S Peso molecolare: 203.26 Numero EC: 692-300-9 PubChem CID: 2778557

Storage

Room temperature

Specifications

Condizioni di conservazione di stoccaggio

Room temperature

Nomi e identificatori

Sorrisi canonici

CCOC=C(C#N)S(=O)(=O)C(C)C

IUPAC Name

(E)-3-ethoxy-2-propan-2-ylsulfonylprop-2-enenitrile

InChIKey

CRDHNCRZANDFFU-SOFGYWHQSA-N

INCHI

1S/C8H13NO3S/c1-4-12-6-8(5-9)13(10,11)7(2)3/h6-7H,4H2,1-3H3/b8-6+

Isomeri SMILES

CCO/C=C(\C#N)/S(=O)(=O)C(C)C

PubChem CID

2778557

Peso molecolare

203.26

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organosulfur compounds
    • Classe Sulfonyls
      • Subclass Sulfones

• Kingdom: Organic compounds
• Superclass: Organosulfur compounds
• Classe: Sulfonyls
• Subclass: Sulfones
• Intermediate Tree Nodes: Not available
• Direct Parent: Sulfones
• Alternative Parents: Nitriles Organopnictogen compounds Organooxygen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Sulfone - Nitrile - Carbonitrile - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Aliphatic acyclic compound
• Descrizione: This compound belongs to the class of organic compounds known as sulfones. These are compounds containing a sulfonyl group( which as the general structure RS(=O)2R' (R,R' =alkyl, aryl)) attached to two carbon atoms.
• 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

Proprietà chimiche e fisiche

• Peso molecolare: 203.260 g/mol
• XLogP3: 0.800
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 4
• Exact Mass: 203.062 Da
• Monoisotopic Mass: 203.062 Da
• Topological Polar Surface Area: 75.500 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 326.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 1
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 1
• Covalently-Bonded Unit Count: 1