(E)-3-(3-(N-(1,1-dioxidotetrahydrothiophen-3-yl)sulfamoyl)-4-methylphenyl)acrylic acid , CAS No.1268703-93-0

CAS: 1268703-93-0 Cat. No.: E1242229 Peso molecular: 359.4

Storage

Room temperature

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Nombres e identificadores

• Sonrisas canónicas: CC1=C(C=C(C=C1)/C=C/C(=O)O)S(=O)(=O)NC2CCS(=O)(=O)C2
• IUPAC Name: (E)-3-[3-[(1,1-dioxothiolan-3-yl)sulfamoyl]-4-methylphenyl]prop-2-enoic acid
• InChIKey: MDZSABYRLMBSCJ-SNAWJCMRSA-N
• INCHI: 1S/C14H17NO6S2/c1-10-2-3-11(4-5-14(16)17)8-13(10)23(20,21)15-12-6-7-22(18,19)9-12/h2-5,8,12,15H,6-7,9H2,1H3,(H,16,17)/b5-4+
• Peso molecular: 359.4

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Phenylpropanoids and polyketides
    • Clase Cinnamic acids and derivatives
      • Subclass Cinnamic acids

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• Clase: Cinnamic acids and derivatives
• Subclass: Cinnamic acids
• Intermediate Tree Nodes: Not available
• Direct Parent: Cinnamic acids
• Alternative Parents: Benzenesulfonamides Benzenesulfonyl compounds Styrenes Toluenes Organosulfonamides Thiolanes Sulfones Aminosulfonyl compounds Monocarboxylic acids and derivatives Carboxylic acids Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Cinnamic acid - Benzenesulfonamide - Benzenesulfonyl group - Styrene - Toluene - Monocyclic benzene moiety - Organosulfonic acid amide - Benzenoid - Sulfone - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Sulfonyl - Thiolane - Aminosulfonyl compound - Monocarboxylic acid or derivatives - Organoheterocyclic compound - Carboxylic acid derivative - Carboxylic acid - Hydrocarbon derivative - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Organic oxide - Organic nitrogen compound - Organic oxygen compound - Carbonyl group - Aromatic heteromonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as cinnamic acids. These are organic aromatic compounds containing a benzene and a carboxylic acid group forming 3-phenylprop-2-enoic 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: 359.400 g/mol
• XLogP3: 0.800
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 5
• Exact Mass: 359.05 Da
• Monoisotopic Mass: 359.05 Da
• Topological Polar Surface Area: 134.000 Ų
• Heavy Atom Count: 23
• Formal Charge: 0
• Complexity: 671.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 1
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 1
• Covalently-Bonded Unit Count: 1