2-((1-(3,4-Dimethoxyphenethyl)-2,5-dioxopyrrolidin-3-yl)thio)benzoic acid , CAS No.526190-70-5

CAS: 526190-70-5 Cat. No.: D948041 Molecular Weight: 415.500

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: COC1=C(C=C(C=C1)CCN2C(=O)CC(C2=O)SC3=CC=CC=C3C(=O)O)OC
• IUPAC Name: 2-[1-[2-(3,4-dimethoxyphenyl)ethyl]-2,5-dioxopyrrolidin-3-yl]sulfanylbenzoic acid
• InChIKey: OZZAPKBGNBWNSO-UHFFFAOYSA-N
• INCHI: 1S/C21H21NO6S/c1-27-15-8-7-13(11-16(15)28-2)9-10-22-19(23)12-18(20(22)24)29-17-6-4-3-5-14(17)21(25)26/h3-8,11,18H,9-10,12H2,1-2H3,(H,25,26)
• Molecular Weight: 415.500

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Benzoic acids and derivatives
        • Level5 Sulfanylbenzoic acids and derivatives
          • Level6 O-sulfanylbenzoic acids and derivatives
            • Level7 O-sulfanylbenzoic acids

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Sulfanylbenzoic acids and derivatives - O-sulfanylbenzoic acids and derivatives
• Direct Parent: O-sulfanylbenzoic acids
• Alternative Parents: Dimethoxybenzenes Benzoic acids Thiophenol ethers Phenoxy compounds Anisoles Benzoyl derivatives Alkyl aryl ethers Alkylarylthioethers Vinylogous thioesters Pyrrolidine-2-ones N-substituted carboxylic acid imides N-alkylpyrrolidines Dicarboximides Lactams Sulfenyl compounds Carboxylic acids Monocarboxylic acids and derivatives Azacyclic compounds Carbonyl compounds Organic oxides Organonitrogen compounds Organopnictogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: O-sulfanylbenzoic acid - O-dimethoxybenzene - Dimethoxybenzene - Benzoic acid - Phenoxy compound - Aryl thioether - Anisole - Benzoyl - Phenol ether - Methoxybenzene - Thiophenol ether - Alkyl aryl ether - Alkylarylthioether - Carboxylic acid imide, n-substituted - Pyrrolidone - 2-pyrrolidone - Vinylogous thioester - N-alkylpyrrolidine - Pyrrolidine - Carboxylic acid imide - Dicarboximide - Lactam - Organoheterocyclic compound - Sulfenyl compound - Azacycle - Thioether - Carboxylic acid derivative - Carboxylic acid - Monocarboxylic acid or derivatives - Ether - Organic oxide - Hydrocarbon derivative - Organic nitrogen compound - Organonitrogen compound - Organooxygen compound - Carbonyl group - Organosulfur compound - Organopnictogen compound - Organic oxygen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as o-sulfanylbenzoic acids. These are benzoic acids which bear a sulfanyl group (R-SH) attached to the benzene ring at positions 1 and 2, respectively.
• 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: 415.500 g/mol
• XLogP3: 2.900
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 8
• Exact Mass: 415.109 Da
• Monoisotopic Mass: 415.109 Da
• Topological Polar Surface Area: 118.000 Ų
• Heavy Atom Count: 29
• Formal Charge: 0
• Complexity: 614.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1