methyl 1-(phenylsulfonyl)-1H-indole-2-carboxylate - ≥90% , CAS No.60376-48-9

CAS: 60376-48-9 Cat. No.: M1015919 Peso molecular: 315.35 PubChem CID: 1487735

GRADE & PURITY ≥90%

Storage

Room temperature

Specifications

Especificaciones y pureza

≥90%

Condiciones de almacenamiento de almacenamiento

Room temperature

Pureza

≥90%

Nombres e identificadores

• Sonrisas canónicas: COC(=O)C1=CC2=CC=CC=C2N1S(=O)(=O)C3=CC=CC=C3
• IUPAC Name: methyl 1-(benzenesulfonyl)indole-2-carboxylate
• InChIKey: YKTAPYIIWKHERA-UHFFFAOYSA-N
• INCHI: 1S/C16H13NO4S/c1-21-16(18)15-11-12-7-5-6-10-14(12)17(15)22(19,20)13-8-3-2-4-9-13/h2-11H,1H3
• Isómeros SMILES: COC(=O)C1=CC2=CC=CC=C2N1S(=O)(=O)C3=CC=CC=C3
• PubChem CID: 1487735
• Peso molecular: 315.35

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Indoles and derivatives
      • Subclass Indolecarboxylic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Indoles and derivatives
• Subclass: Indolecarboxylic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Indolecarboxylic acids and derivatives
• Alternative Parents: Benzenesulfonamides Benzenesulfonyl compounds Indoles Pyrrole carboxylic acids and derivatives Substituted pyrroles Sulfonyls Organosulfonic acids and derivatives Heteroaromatic compounds Methyl esters Azacyclic compounds Monocarboxylic acids and derivatives Hydrocarbon derivatives Organic oxides Organonitrogen compounds Organooxygen compounds Organopnictogen compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Indolecarboxylic acid derivative - Benzenesulfonamide - Indole - Benzenesulfonyl group - Pyrrole-2-carboxylic acid or derivatives - Monocyclic benzene moiety - Substituted pyrrole - Benzenoid - Heteroaromatic compound - Methyl ester - Sulfonyl - Organosulfonic acid or derivatives - Organic sulfonic acid or derivatives - Pyrrole - Carboxylic acid ester - Azacycle - Carboxylic acid derivative - Monocarboxylic acid or derivatives - Hydrocarbon derivative - Organonitrogen compound - Organooxygen compound - Organopnictogen compound - Organic oxygen compound - Organosulfur compound - Organic oxide - Organic nitrogen compound - Aromatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as indolecarboxylic acids and derivatives. These are compounds containing a carboxylic acid group (or a derivative thereof) linked to an indole.
• 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: 315.300 g/mol
• XLogP3: 3.400
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 4
• Exact Mass: 315.057 Da
• Monoisotopic Mass: 315.057 Da
• Topological Polar Surface Area: 73.800 Ų
• Heavy Atom Count: 22
• Formal Charge: 0
• Complexity: 507.000
• 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