Flucetosulfuron , CAS No.412928-75-7

CAS: 412928-75-7 Cat. No.: F1325466 Molecular Weight: 487.46 EC Number: 893-146-7 PubChem CID: 170356

Storage

Room temperature

Shipped In

Normal

Specifications

Storage

Room temperature

Shipped In

Normal

Names and Identifiers

• Canonical Smiles: CC(C(C1=C(C=CC=N1)S(=O)(=O)NC(=O)NC2=NC(=CC(=N2)OC)OC)OC(=O)COC)F
• IUPAC Name: [1-[3-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]pyridin-2-yl]-2-fluoropropyl] 2-methoxyacetate
• InChIKey: FICWGWVVIRLNRB-UHFFFAOYSA-N
• INCHI: 1S/C18H22FN5O8S/c1-10(19)16(32-14(25)9-29-2)15-11(6-5-7-20-15)33(27,28)24-18(26)23-17-21-12(30-3)8-13(22-17)31-4/h5-8,10,16H,9H2,1-4H3,(H2,21,22,23,24,26)
• Isomeric SMILES: CC(C(C1=C(C=CC=N1)S(=O)(=O)NC(=O)NC2=NC(=CC(=N2)OC)OC)OC(=O)COC)F
• PubChem CID: 170356
• Molecular Weight: 487.46

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: Pyridinesulfonamides Alkyl aryl ethers Pyrimidines and pyrimidine derivatives Organosulfonic acids and derivatives Aminosulfonyl compounds Heteroaromatic compounds Organic carbonic acids and derivatives Carboxylic acid esters Azacyclic compounds Monocarboxylic acids and derivatives Dialkyl ethers Hydrocarbon derivatives Carbonyl compounds Organic oxides Organofluorides Alkyl fluorides Organopnictogen compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Pyrimidinyl-2-sulfonylurea - Pyridine-3-sulfonamide - Alkyl aryl ether - Pyridine - Pyrimidine - Heteroaromatic compound - Aminosulfonyl compound - Sulfonyl - Organosulfonic acid or derivatives - Organic sulfonic acid or derivatives - Carboxylic acid ester - Carbonic acid derivative - Carboxylic acid derivative - Dialkyl ether - Ether - Monocarboxylic acid or derivatives - Azacycle - Organoheterocyclic compound - Organohalogen compound - Organic oxide - Alkyl halide - Alkyl fluoride - Organopnictogen compound - Organofluoride - Organooxygen compound - Organosulfur compound - Hydrocarbon derivative - Carbonyl group - Organic oxygen 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: 487.500 g/mol
• XLogP3: 1.200
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 12
• Rotatable Bond Count: 11
• Exact Mass: 487.117 Da
• Monoisotopic Mass: 487.117 Da
• Topological Polar Surface Area: 176.000 Ų
• Heavy Atom Count: 33
• Formal Charge: 0
• Complexity: 743.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 2
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1