methyl 3-{[(4-chlorophenyl)sulfonyl]methyl}-4-(1H-pyrrol-1-yl)benzenecarboxylate , CAS No.339016-40-9

CAS: 339016-40-9 Cat. No.: M975259 Peso molecular: 389.86 PubChem CID: 1484307

Storage

Room temperature

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Nombres e identificadores

• Sonrisas canónicas: COC(=O)C1=CC(=C(C=C1)N2C=CC=C2)CS(=O)(=O)C3=CC=C(C=C3)Cl
• IUPAC Name: methyl 3-[(4-chlorophenyl)sulfonylmethyl]-4-pyrrol-1-ylbenzoate
• InChIKey: CVZQSDRRDGEGBS-UHFFFAOYSA-N
• INCHI: 1S/C19H16ClNO4S/c1-25-19(22)14-4-9-18(21-10-2-3-11-21)15(12-14)13-26(23,24)17-7-5-16(20)6-8-17/h2-12H,13H2,1H3
• Isómeros SMILES: COC(=O)C1=CC(=C(C=C1)N2C=CC=C2)CS(=O)(=O)C3=CC=C(C=C3)Cl
• PubChem CID: 1484307
• Peso molecular: 389.86

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Pyrroles
      • Subclass Substituted pyrroles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Pyrroles
• Subclass: Substituted pyrroles
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylpyrroles
• Alternative Parents: Benzoic acid esters Benzenesulfonyl compounds Benzoyl derivatives Chlorobenzenes Aryl chlorides Sulfones Heteroaromatic compounds Methyl esters Azacyclic compounds Monocarboxylic acids and derivatives Hydrocarbon derivatives Organochlorides Organonitrogen compounds Organooxygen compounds Organopnictogen compounds Organic oxides
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: 1-phenylpyrrole - Benzoate ester - Benzoic acid or derivatives - Benzenesulfonyl group - Benzoyl - Chlorobenzene - Halobenzene - Aryl chloride - Aryl halide - Monocyclic benzene moiety - Benzenoid - Heteroaromatic compound - Methyl ester - Sulfonyl - Sulfone - Carboxylic acid ester - Azacycle - Carboxylic acid derivative - Monocarboxylic acid or derivatives - Organonitrogen compound - Organooxygen compound - Organosulfur compound - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organic oxygen compound - Organohalogen compound - Organochloride - Aromatic heteromonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as phenylpyrroles. These are polycyclic aromatic compounds containing a benzene ring linked to a pyrrole ring through a CC or CN bond.
• 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: 389.900 g/mol
• XLogP3: 3.500
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 6
• Exact Mass: 389.049 Da
• Monoisotopic Mass: 389.049 Da
• Topological Polar Surface Area: 73.800 Ų
• Heavy Atom Count: 26
• Formal Charge: 0
• Complexity: 577.000
• 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