(2E)-3-(3-([(2-Hydroxyethyl)amino]sulfonyl)-4-methoxyphenyl)acrylic acid , CAS No.321979-13-9

CAS: 321979-13-9 Cat. No.: E958947 Molecular Weight: 301.320

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: COC1=C(C=C(C=C1)/C=C/C(=O)O)S(=O)(=O)NCCO
• IUPAC Name: (E)-3-[3-(2-hydroxyethylsulfamoyl)-4-methoxyphenyl]prop-2-enoic acid
• InChIKey: JDMPWMZBXGXNCV-HWKANZROSA-N
• INCHI: 1S/C12H15NO6S/c1-19-10-4-2-9(3-5-12(15)16)8-11(10)20(17,18)13-6-7-14/h2-5,8,13-14H,6-7H2,1H3,(H,15,16)/b5-3+
• Molecular Weight: 301.320

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• Class: Cinnamic acids and derivatives
• Subclass: Cinnamic acids
• Intermediate Tree Nodes: Not available
• Direct Parent: Cinnamic acids
• Alternative Parents: Benzenesulfonamides Benzenesulfonyl compounds Styrenes Phenoxy compounds Methoxybenzenes Anisoles Alkyl aryl ethers Organosulfonamides Aminosulfonyl compounds Alkanolamines Monocarboxylic acids and derivatives Carboxylic acids Carbonyl compounds Hydrocarbon derivatives Organic oxides Organopnictogen compounds Primary alcohols
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Cinnamic acid - Benzenesulfonamide - Benzenesulfonyl group - Phenoxy compound - Anisole - Phenol ether - Methoxybenzene - Styrene - Alkyl aryl ether - Monocyclic benzene moiety - Benzenoid - Organosulfonic acid amide - Organosulfonic acid or derivatives - Organic sulfonic acid or derivatives - Aminosulfonyl compound - Sulfonyl - Alkanolamine - Carboxylic acid derivative - Carboxylic acid - Ether - Monocarboxylic acid or derivatives - Primary alcohol - Organonitrogen compound - Organic oxide - Organooxygen compound - Organosulfur compound - Carbonyl group - Organopnictogen compound - Alcohol - Organic oxygen compound - Organic nitrogen compound - Hydrocarbon derivative - Aromatic homomonocyclic compound
• Description: 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

Chemical and Physical Properties

• Molecular Weight: 301.320 g/mol
• XLogP3: 0.100
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 7
• Exact Mass: 301.062 Da
• Monoisotopic Mass: 301.062 Da
• Topological Polar Surface Area: 121.000 Ų
• Heavy Atom Count: 20
• Formal Charge: 0
• Complexity: 441.000
• 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