Chlorimuron - ≥95% , CAS No.99283-00-8

CAS: 99283-00-8 Cat. No.: C1058102 Formula: C₁₃H₁₁ClN₄O₆S Molecular Weight: 386.770

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: COC1=CC(=NC(=N1)NC(=O)NS(=O)(=O)C2=CC=CC=C2C(=O)O)Cl
• IUPAC Name: 2-[(4-chloro-6-methoxypyrimidin-2-yl)carbamoylsulfamoyl]benzoic acid
• InChIKey: RIUXZHMCCFLRBI-UHFFFAOYSA-N
• INCHI: 1S/C13H11ClN4O6S/c1-24-10-6-9(14)15-12(16-10)17-13(21)18-25(22,23)8-5-3-2-4-7(8)11(19)20/h2-6H,1H3,(H,19,20)(H2,15,16,17,18,21)
• Molecular Weight: 386.770

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic nitrogen compounds
    • Class Organonitrogen compounds
      • Subclass Sulfonylureas

• Kingdom: Organic compounds
• Superclass: Organic nitrogen compounds
• Class: Organonitrogen compounds
• Subclass: Sulfonylureas
• Intermediate Tree Nodes: Not available
• Direct Parent: Pyrimidinyl-2-sulfonylureas
• Alternative Parents: Benzenesulfonamides Benzenesulfonyl compounds Benzoic acids Benzoyl derivatives Alkyl aryl ethers Halopyrimidines Aryl chlorides Organosulfonic acids and derivatives Aminosulfonyl compounds Heteroaromatic compounds Organic carbonic acids and derivatives Azacyclic compounds Monocarboxylic acids and derivatives Carboxylic acids Organochlorides Organopnictogen compounds Hydrocarbon derivatives Organic oxides Carbonyl compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Pyrimidinyl-2-sulfonylurea - Benzenesulfonamide - Benzoic acid or derivatives - Benzenesulfonyl group - Benzoic acid - Benzoyl - Alkyl aryl ether - Halopyrimidine - Aryl chloride - Aryl halide - Monocyclic benzene moiety - Pyrimidine - Benzenoid - Organic sulfonic acid or derivatives - Aminosulfonyl compound - Sulfonyl - Organosulfonic acid or derivatives - Heteroaromatic compound - Carbonic acid derivative - Organoheterocyclic compound - Monocarboxylic acid or derivatives - Azacycle - Ether - Carboxylic acid - Carboxylic acid derivative - Organic oxygen compound - Carbonyl group - Organohalogen compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organochloride - Organooxygen compound - Organosulfur compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as pyrimidinyl-2-sulfonylureas. These are aromatic heterocyclic compounds containing a pyrimidine ring which is substituted with a sulfonylurea at the ring 2-position.
• External Descriptors: Sulfonylurea herbicides

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: 386.770 g/mol
• XLogP3: 2.000
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 5
• Exact Mass: 386.009 Da
• Monoisotopic Mass: 386.009 Da
• Topological Polar Surface Area: 156.000 Ų
• Heavy Atom Count: 25
• Formal Charge: 0
• Complexity: 598.000
• 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