Sodium 2,3-dioxoindoline-5-sulfonate , CAS No.80789-74-8

CAS: 80789-74-8 Cat. No.: S1052202 Molecular Weight: 249.180

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: C1=CC2=C(C=C1S(=O)(=O)[O-])C(=O)C(=O)N2.[Na+]
• IUPAC Name: sodium;2,3-dioxo-1H-indole-5-sulfonate
• InChIKey: VARHTEOJTOSPMY-UHFFFAOYSA-M
• INCHI: 1S/C8H5NO5S.Na/c10-7-5-3-4(15(12,13)14)1-2-6(5)9-8(7)11;/h1-3H,(H,9,10,11)(H,12,13,14);/q;+1/p-1
• Molecular Weight: 249.180

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Indoles and derivatives
      • Subclass Indolines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Indoles and derivatives
• Subclass: Indolines
• Intermediate Tree Nodes: Not available
• Direct Parent: Indolines
• Alternative Parents: 1-sulfo,2-unsubstituted aromatic compounds Aryl ketones Benzenoids Vinylogous amides Sulfonyls Organosulfonic acids Secondary carboxylic acid amides Lactams Azacyclic compounds Organonitrogen compounds Organic sodium salts Organic oxides Hydrocarbon derivatives Organic cations
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Arylsulfonic acid or derivatives - Dihydroindole - 1-sulfo,2-unsubstituted aromatic compound - Aryl ketone - Benzenoid - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Organosulfonic acid - Sulfonyl - Vinylogous amide - Carboxamide group - Ketone - Lactam - Secondary carboxylic acid amide - Organic alkali metal salt - Carboxylic acid derivative - Azacycle - Hydrocarbon derivative - Organic sodium salt - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Organic nitrogen compound - Carbonyl group - Organic oxygen compound - Organic oxide - Organic salt - Organic cation - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as indolines. These are compounds containing an indole moiety, which consists of pyrrolidine ring fused to benzene to form 2,3-dihydroindole.
• 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: 249.180 g/mol
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 1
• Exact Mass: 248.971 Da
• Monoisotopic Mass: 248.971 Da
• Topological Polar Surface Area: 112.000 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 415.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 2

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