1-methyl-5-(trichloroacetyl)-1H-pyrrole-3-sulfonyl chloride - ≥95% , CAS No.875163-47-6

CAS: 875163-47-6 Cat. No.: M1030988 Molecular Weight: 325.000 EC Number: 970-424-7

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: CN1C=C(C=C1C(=O)C(Cl)(Cl)Cl)S(=O)(=O)Cl
• IUPAC Name: 1-methyl-5-(2,2,2-trichloroacetyl)pyrrole-3-sulfonyl chloride
• InChIKey: RHFRYNZCFXKAIO-UHFFFAOYSA-N
• INCHI: 1S/C7H5Cl4NO3S/c1-12-3-4(16(11,14)15)2-5(12)6(13)7(8,9)10/h2-3H,1H3
• Molecular Weight: 325.000

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic oxygen compounds
    • Class Organooxygen compounds
      • Subclass Carbonyl compounds
        • Level5 Ketones
          • Level6 Aryl ketones
            • Level7 Aryl alkyl ketones

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Class: Organooxygen compounds
• Subclass: Carbonyl compounds
• Intermediate Tree Nodes: Ketones - Aryl ketones
• Direct Parent: Aryl alkyl ketones
• Alternative Parents: N-methylpyrroles Alpha-branched alpha,beta-unsaturated ketones Sulfonyls Sulfonyl chlorides Organosulfonic acids and derivatives Heteroaromatic compounds Enones Alpha-chloroketones Alpha-amino ketones Acryloyl compounds Trialkylamines Enamines Azacyclic compounds Organopnictogen compounds Organochlorides Organic oxides Hydrocarbon derivatives Alkyl chlorides
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Aryl alkyl ketone - Alpha-branched alpha,beta-unsaturated-ketone - Substituted pyrrole - N-methylpyrrole - Alpha-haloketone - Alpha-chloroketone - Heteroaromatic compound - Alpha,beta-unsaturated ketone - Sulfonyl - Sulfonyl halide - Sulfonyl chloride - Organosulfonic acid or derivatives - Organic sulfonic acid or derivatives - Enone - Alpha-aminoketone - Acryloyl-group - Tertiary aliphatic amine - Tertiary amine - Azacycle - Organoheterocyclic compound - Enamine - Organic nitrogen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organosulfur compound - Organonitrogen compound - Organochloride - Organohalogen compound - Amine - Alkyl halide - Alkyl chloride - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as aryl alkyl ketones. These are ketones have the generic structure RC(=O)R', where R = aryl group and R'=alkyl group.
• 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: 325.000 g/mol
• XLogP3: 2.600
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 324.871 Da
• Monoisotopic Mass: 322.874 Da
• Topological Polar Surface Area: 64.500 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 385.000
• 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