SPI-112Me - ≥98% , CAS No.1243685-62-2

CAS: 1243685-62-2 Cat. No.: S999517 PubChem CID: 136251857

GRADE & PURITY ≥98%

Storage

Room temperature

Specifications

Specifications & Purity

≥98%

Storage

Room temperature

Purity

≥98%

Names and Identifiers

• Canonical Smiles: COC(=O)C1=CC(=CC=C1)N=NC2=C(NC3=C2C=C(C=C3)S(=O)(=O)NCC4=CC=C(C=C4)F)O
• IUPAC Name: methyl 3-[[5-[(4-fluorophenyl)methylsulfamoyl]-2-hydroxy-1H-indol-3-yl]diazenyl]benzoate
• InChIKey: RRGWXUGPBJKXAI-UHFFFAOYSA-N
• INCHI: 1S/C23H19FN4O5S/c1-33-23(30)15-3-2-4-17(11-15)27-28-21-19-12-18(9-10-20(19)26-22(21)29)34(31,32)25-13-14-5-7-16(24)8-6-14/h2-12,25-26,29H,13H2,1H3
• PubChem CID: 136251857
• MeSH Entry Terms: 3-(2-(5-(N-(4-fluorobenzyl)sulfamoyl)-2-oxoindolin-3-ylidene)hydrazinyl)benzoic acid methyl ester;SPI 112Me;SPI-112Me

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: Benzoic acid esters
• Alternative Parents: Methoxyanilines Indoles Benzoyl derivatives Fluorobenzenes Fatty acid esters Substituted pyrroles Sulfonyls Organosulfonic acids and derivatives Methyl esters Heteroaromatic compounds Enoate esters Azo compounds Amino acids and derivatives Vinyl fluorides Propargyl-type 1,3-dipolar organic compounds Monocarboxylic acids and derivatives Fluoroalkenes Dialkylamines Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organofluorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Benzoate ester - Methoxyaniline - Indole or derivatives - Indole - Benzoyl - Halobenzene - Fluorobenzene - Fatty acid ester - Fatty acyl - Substituted pyrrole - Heteroaromatic compound - Alpha,beta-unsaturated carboxylic ester - Enoate ester - Methyl ester - Sulfonyl - Organosulfonic acid or derivatives - Organic sulfonic acid or derivatives - Pyrrole - Carboxylic acid ester - Azo compound - Amino acid or derivatives - Azacycle - Fluoroalkene - Haloalkene - Organoheterocyclic compound - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Vinyl halide - Vinyl fluoride - Secondary amine - Monocarboxylic acid or derivatives - Secondary aliphatic amine - Carboxylic acid derivative - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Organofluoride - Organohalogen compound - Amine - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as benzoic acid esters. These are ester derivatives of benzoic acid.
• 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: 482.500 g/mol
• XLogP3: 4.200
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 9
• Rotatable Bond Count: 8
• Exact Mass: 482.106 Da
• Monoisotopic Mass: 482.106 Da
• Topological Polar Surface Area: 142.000 Ų
• Heavy Atom Count: 34
• Formal Charge: 0
• Complexity: 830.000
• 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