3-(1,1-Dioxido-1,2-thiazinan-2-yl)benzoic acid , CAS No.53324-51-9

CAS: 53324-51-9 Cat. No.: D1057855 Peso molecular: 255.29 Número EC: 891-113-1 PubChem CID: 645890

Storage

Room temperature

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Nombres e identificadores

• Sonrisas canónicas: C1CCS(=O)(=O)N(C1)C2=CC=CC(=C2)C(=O)O
• IUPAC Name: 3-(1,1-dioxothiazinan-2-yl)benzoic acid
• InChIKey: BDUXZYWBMNHIMV-UHFFFAOYSA-N
• INCHI: 1S/C11H13NO4S/c13-11(14)9-4-3-5-10(8-9)12-6-1-2-7-17(12,15)16/h3-5,8H,1-2,6-7H2,(H,13,14)
• Isómeros SMILES: C1CCS(=O)(=O)N(C1)C2=CC=CC(=C2)C(=O)O
• PubChem CID: 645890
• Peso molecular: 255.29

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Clase Benzene and substituted derivatives
      • Subclass Sulfanilides

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Benzene and substituted derivatives
• Subclass: Sulfanilides
• Intermediate Tree Nodes: Not available
• Direct Parent: Sulfanilides
• Alternative Parents: Benzoic acids Delta sultams Benzoyl derivatives Organosulfonamides Organic sulfonamides Monocarboxylic acids and derivatives Carboxylic acids Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Sulfanilide - Benzoic acid or derivatives - Benzoic acid - Benzoyl - Delta-sultam - Organic sulfonic acid amide - 1,2-thiazinane - Organosulfonic acid amide - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Carboxylic acid derivative - Carboxylic acid - Monocarboxylic acid or derivatives - Azacycle - Organoheterocyclic compound - Organic oxygen compound - Organic oxide - Organic nitrogen compound - Organonitrogen compound - Organooxygen compound - Hydrocarbon derivative - Organopnictogen compound - Aromatic heteromonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as sulfanilides. These are organic aromatic compounds containing a sulfanilide moiety, with the general structure RS(=O)(=O)NC1=CC=CC=C1.
• 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

Propiedades químicas y físicas

• Peso molecular: 255.290 g/mol
• XLogP3: 1.100
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 2
• Exact Mass: 255.057 Da
• Monoisotopic Mass: 255.057 Da
• Topological Polar Surface Area: 83.100 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 387.000
• 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: 1