2-chloro-N-(2,2,4-trimethyl-2,3-dihydro-1-benzofuran-7-yl)benzenesulfonamide , CAS No.866042-48-0

CAS: 866042-48-0 Cat. No.: C1261579 Peso molecular: 351.85 PubChem CID: 3793002

Storage

Room temperature

Shipped In

Normal

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Nombres e identificadores

• Sonrisas canónicas: CC1=C2CC(OC2=C(C=C1)NS(=O)(=O)C3=CC=CC=C3Cl)(C)C
• IUPAC Name: 2-chloro-N-(2,2,4-trimethyl-3H-1-benzofuran-7-yl)benzenesulfonamide
• InChIKey: QZPHHVQHIHSOTN-UHFFFAOYSA-N
• INCHI: 1S/C17H18ClNO3S/c1-11-8-9-14(16-12(11)10-17(2,3)22-16)19-23(20,21)15-7-5-4-6-13(15)18/h4-9,19H,10H2,1-3H3
• Isómeros SMILES: CC1=C2CC(OC2=C(C=C1)NS(=O)(=O)C3=CC=CC=C3Cl)(C)C
• PubChem CID: 3793002
• Peso molecular: 351.85

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: Benzenesulfonamides Coumarans Benzenesulfonyl compounds Chlorobenzenes Alkyl aryl ethers Organosulfonamides Aryl chlorides Aminosulfonyl compounds Oxacyclic compounds Organopnictogen compounds Organonitrogen compounds Organochlorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Benzenesulfonamide - Sulfanilide - Benzenesulfonyl group - Coumaran - Alkyl aryl ether - Chlorobenzene - Halobenzene - Aryl chloride - Aryl halide - Organosulfonic acid amide - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Aminosulfonyl compound - Sulfonyl - Organoheterocyclic compound - Oxacycle - Ether - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Organochloride - Organohalogen compound - Hydrocarbon derivative - Organic oxide - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Aromatic heteropolycyclic 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: 351.800 g/mol
• XLogP3: 4.100
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 351.07 Da
• Monoisotopic Mass: 351.07 Da
• Topological Polar Surface Area: 63.800 Ų
• Heavy Atom Count: 23
• Formal Charge: 0
• Complexity: 530.000
• 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