(E)-4-(5-(2-carboxyvinyl)-2-methoxyphenylsulfonamido)-2-hydroxybenzoic acid , CAS No.306956-43-4

CAS: 306956-43-4 Cat. No.: E928436 Molecular Weight: 393.400

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)NC2=CC(=C(C=C2)C(=O)O)O
• IUPAC Name: 4-[[5-[(E)-2-carboxyethenyl]-2-methoxyphenyl]sulfonylamino]-2-hydroxybenzoic acid
• InChIKey: OQXUFLRGNKQDQS-XVNBXDOJSA-N
• INCHI: 1S/C17H15NO8S/c1-26-14-6-2-10(3-7-16(20)21)8-15(14)27(24,25)18-11-4-5-12(17(22)23)13(19)9-11/h2-9,18-19H,1H3,(H,20,21)(H,22,23)/b7-3+
• Molecular Weight: 393.400

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: Sulfanilides Salicylic acids Benzenesulfonamides Benzenesulfonyl compounds Benzoic acids Styrenes Phenoxy compounds Anisoles Methoxybenzenes Benzoyl derivatives 1-hydroxy-2-unsubstituted benzenoids 1-hydroxy-4-unsubstituted benzenoids Alkyl aryl ethers Organosulfonamides Dicarboxylic acids and derivatives Vinylogous acids Aminosulfonyl compounds Carboxylic acids Hydrocarbon derivatives Organic oxides Organonitrogen compounds Organopnictogen compounds Carbonyl compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Cinnamic acid - Salicylic acid or derivatives - Salicylic acid - Sulfanilide - Hydroxybenzoic acid - Benzenesulfonamide - Benzenesulfonyl group - Benzoic acid or derivatives - Benzoic acid - Styrene - Methoxybenzene - Phenoxy compound - Benzoyl - Phenol ether - Anisole - Alkyl aryl ether - 1-hydroxy-4-unsubstituted benzenoid - 1-hydroxy-2-unsubstituted benzenoid - Phenol - Monocyclic benzene moiety - Dicarboxylic acid or derivatives - Organosulfonic acid amide - Benzenoid - Vinylogous acid - Aminosulfonyl compound - Sulfonyl - Organosulfonic acid or derivatives - Organic sulfonic acid or derivatives - Carboxylic acid - Carboxylic acid derivative - Ether - Organopnictogen compound - Carbonyl group - Organic oxygen compound - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Organonitrogen compound - Organooxygen compound - Organosulfur compound - 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: 393.400 g/mol
• XLogP3: 2.100
• Hydrogen Bond Donor Count: 4
• Hydrogen Bond Acceptor Count: 9
• Rotatable Bond Count: 7
• Exact Mass: 393.052 Da
• Monoisotopic Mass: 393.052 Da
• Topological Polar Surface Area: 159.000 Ų
• Heavy Atom Count: 27
• Formal Charge: 0
• Complexity: 671.000
• 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