1-((2-Oxo-1,2-dihydrobenzo[cd]indol-6-yl)sulfonyl)pyrrolidine-2-carboxylic acid , CAS No.1009164-76-4

CAS: 1009164-76-4 Cat. No.: O1252232 Molecular Weight: 346.4

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: C1CC(N(C1)S(=O)(=O)C2=C3C=CC=C4C3=C(C=C2)NC4=O)C(=O)O
• IUPAC Name: 1-[(2-oxo-1H-benzo[cd]indol-6-yl)sulfonyl]pyrrolidine-2-carboxylic acid
• InChIKey: IDHSWARUVROLOY-UHFFFAOYSA-N
• INCHI: 1S/C16H14N2O5S/c19-15-10-4-1-3-9-13(7-6-11(17-15)14(9)10)24(22,23)18-8-2-5-12(18)16(20)21/h1,3-4,6-7,12H,2,5,8H2,(H,17,19)(H,20,21)
• Molecular Weight: 346.4

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Naphthalenes
      • Subclass Naphthalene sulfonic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Naphthalenes
• Subclass: Naphthalene sulfonic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: 1-naphthalene sulfonic acids and derivatives
• Alternative Parents: 1-naphthalene sulfonamides Proline and derivatives Isoindolones Indoles and derivatives Pyrrolidine carboxylic acids Organosulfonamides Sulfonyls Secondary carboxylic acid amides Lactams Azacyclic compounds Carboxylic acids Monocarboxylic acids and derivatives Organonitrogen compounds Hydrocarbon derivatives Organic oxides Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 1-naphthalene sulfonamide - Naphthalene sulfonamide - 1-naphthalene sulfonic acid or derivatives - Proline or derivatives - Alpha-amino acid or derivatives - Isoindolone - Indole or derivatives - Isoindole or derivatives - Pyrrolidine carboxylic acid - Pyrrolidine carboxylic acid or derivatives - Organosulfonic acid amide - Pyrrolidine - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Sulfonyl - Carboxamide group - Secondary carboxylic acid amide - Lactam - Azacycle - Carboxylic acid derivative - Carboxylic acid - Organoheterocyclic compound - Monocarboxylic acid or derivatives - Hydrocarbon derivative - Organic oxide - Organonitrogen compound - Organooxygen compound - Organosulfur compound - Organic oxygen compound - Organic nitrogen compound - Carbonyl group - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as 1-naphthalene sulfonic acids and derivatives. These are organic aromatic compounds that contain a naphthalene moiety that carries a sulfonic acid group (or a derivative thereof) at the 1-position. Naphthalene is a bicyclic compound that is made up of two fused benzene ring.
• 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: 346.400 g/mol
• XLogP3: 1.400
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 3
• Exact Mass: 346.062 Da
• Monoisotopic Mass: 346.062 Da
• Topological Polar Surface Area: 112.000 Ų
• Heavy Atom Count: 24
• Formal Charge: 0
• Complexity: 658.000
• 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