N-(1,1-dioxothiolan-3-yl)-2-methoxybenzamide - ≥98% , CAS No.462069-23-4

CAS: 462069-23-4 Cat. No.: N949233 Molecular Weight: 269.320

GRADE & PURITY ≥98%

Storage

Room temperature

Specifications

Specifications & Purity

≥98%

Storage

Room temperature

Purity

≥98%

Names and Identifiers

• Canonical Smiles: COC1=CC=CC=C1C(=O)NC2CCS(=O)(=O)C2
• IUPAC Name: N-(1,1-dioxothiolan-3-yl)-2-methoxybenzamide
• InChIKey: NMCQKQUWCARVDB-UHFFFAOYSA-N
• INCHI: 1S/C12H15NO4S/c1-17-11-5-3-2-4-10(11)12(14)13-9-6-7-18(15,16)8-9/h2-5,9H,6-8H2,1H3,(H,13,14)
• Molecular Weight: 269.320

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Benzoic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzamides
• Alternative Parents: Phenoxy compounds Methoxybenzenes Benzoyl derivatives Anisoles Alkyl aryl ethers Thiolanes Sulfones Secondary carboxylic acid amides Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Benzamide - Phenoxy compound - Anisole - Benzoyl - Phenol ether - Methoxybenzene - Alkyl aryl ether - Sulfone - Thiolane - Carboxamide group - Secondary carboxylic acid amide - Ether - Carboxylic acid derivative - Organoheterocyclic compound - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Organic nitrogen compound - Organic oxide - Organopnictogen compound - Organic oxygen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as benzamides. These are organic compounds containing a carboxamido substituent attached to a 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: 269.320 g/mol
• XLogP3: 0.700
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 269.072 Da
• Monoisotopic Mass: 269.072 Da
• Topological Polar Surface Area: 80.900 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 401.000
• 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