(2E)-3-[4-Methoxy-3-(pyrrolidin-1-ylsulfonyl)phenyl]acrylic acid - ≥97% , CAS No.324779-72-8

CAS: 324779-72-8 Cat. No.: E1028907 PubChem CID: 784661

GRADE & PURITY ≥97%

Storage

Room temperature

Specifications

Specifications & Purity

≥97%

Storage

Room temperature

Purity

≥97%

Names and Identifiers

• Canonical Smiles: COC1=C(C=C(C=C1)C=CC(=O)O)S(=O)(=O)N2CCCC2
• IUPAC Name: (E)-3-(4-methoxy-3-pyrrolidin-1-ylsulfonylphenyl)prop-2-enoic acid
• InChIKey: YYPLTSZGZCLXHC-FNORWQNLSA-N
• INCHI: 1S/C14H17NO5S/c1-20-12-6-4-11(5-7-14(16)17)10-13(12)21(18,19)15-8-2-3-9-15/h4-7,10H,2-3,8-9H2,1H3,(H,16,17)/b7-5+
• Isomeric SMILES: COC1=C(C=C(C=C1)/C=C/C(=O)O)S(=O)(=O)N2CCCC2
• PubChem CID: 784661

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 Anisoles Phenoxy compounds Methoxybenzenes Alkyl aryl ethers Organosulfonamides Sulfonyls Pyrrolidines Monocarboxylic acids and derivatives Carboxylic acids Azacyclic compounds Organonitrogen compounds Hydrocarbon derivatives Carbonyl compounds Organopnictogen compounds Organic oxides
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Cinnamic acid - Benzenesulfonamide - Benzenesulfonyl group - Anisole - Phenoxy compound - Phenol ether - Styrene - Methoxybenzene - Alkyl aryl ether - Benzenoid - Organosulfonic acid amide - Monocyclic benzene moiety - Pyrrolidine - Sulfonyl - Organosulfonic acid or derivatives - Organic sulfonic acid or derivatives - Azacycle - Carboxylic acid derivative - Carboxylic acid - Ether - Monocarboxylic acid or derivatives - Organoheterocyclic compound - Hydrocarbon derivative - Organic nitrogen compound - Organic oxygen compound - Organic oxide - Organopnictogen compound - Organonitrogen compound - Organooxygen compound - Organosulfur compound - Carbonyl group - Aromatic heteromonocyclic 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: 311.360 g/mol
• XLogP3: 1.500
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 5
• Exact Mass: 311.083 Da
• Monoisotopic Mass: 311.083 Da
• Topological Polar Surface Area: 92.300 Ų
• Heavy Atom Count: 21
• Formal Charge: 0
• Complexity: 490.000
• 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