Sulfometuron-methyl - analytical standard , CAS No.74222-97-2

CAS: 74222-97-2 Cat. No.: S114649 Formule: C₁₅H₁₆N₄O₅S Poids moléculaire: 364.4 Numéro CE: 277-780-6 PubChem CID: 52997

QUALITÉ & PURETÉ Analytical standard

Synonyms

sulfometuron-methyl|SULFOMETURON METHYL|74222-97-2|OUST|DPX-T5648|Sulfometuron methyl ester|Caswell No. 561D|Aa 5648|Sulfometuron-methyl [ISO]|DPX 5648|methyl 2-[(4,6-dimethylpyrimidin-2-yl)carbamoylsulfamoyl]benzoate|JLY5D60J1A|CHEBI:9348|DTXSID0034936|M

Storage

Room temperature

Shipped In

Normal

Spécifications

Synonymes

sulfometuron-methyl | SULFOMETURON METHYL | 74222-97-2 | OUST | DPX-T5648 | Sulfometuron methyl ester | Caswell No. 561D | Aa 5648 | Sulfometuron-methyl [ISO] | DPX 5648 | methyl 2-[(4,6-dimethylpyrimidin-2-yl)carbamoylsulfamoyl]benzoate | JLY5D60J1A | CHEBI:9348 | DTXSID0034936 | M

Spécifications et pureté

analytical standard

Conditions de stockage de stockage

Room temperature

Expédié en

Normal

Grade

Étalon d'analyse

Noms et identifiants

Sourires canoniques

CC1=CC(=NC(=N1)NC(=O)NS(=O)(=O)C2=CC=CC=C2C(=O)OC)C

IUPAC Name

methyl 2-[(4,6-dimethylpyrimidin-2-yl)carbamoylsulfamoyl]benzoate

InChIKey

ZDXMLEQEMNLCQG-UHFFFAOYSA-N

INCHI

1S/C15H16N4O5S/c1-9-8-10(2)17-14(16-9)18-15(21)19-25(22,23)12-7-5-4-6-11(12)13(20)24-3/h4-8H,1-3H3,(H2,16,17,18,19,21)

Isomères SMILES

CC1=CC(=NC(=N1)NC(=O)NS(=O)(=O)C2=CC=CC=C2C(=O)OC)C

WGK Allemagne

2

RTECS

DG9096550

PubChem CID

52997

Numéro ONU

3077

Poids moléculaire

364.4

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Classe Benzene and substituted derivatives
      • Subclass Benzoic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Classe: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzoic acid esters
• Alternative Parents: Benzenesulfonamides Benzenesulfonyl compounds Benzoyl derivatives Sulfonylureas Pyrimidines and pyrimidine derivatives Aminosulfonyl compounds Organosulfonic acids and derivatives Heteroaromatic compounds Methyl esters Propargyl-type 1,3-dipolar organic compounds Carboximidic acids and derivatives Azacyclic compounds Monocarboxylic acids and derivatives Hydrocarbon derivatives Organopnictogen compounds Organic oxides Organooxygen compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Benzenesulfonamide - Benzoate ester - Benzenesulfonyl group - Benzoyl - Sulfonylurea - Pyrimidine - Heteroaromatic compound - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Sulfonyl - Methyl ester - Aminosulfonyl compound - Carboxylic acid ester - Carboximidic acid derivative - Carboxylic acid derivative - Monocarboxylic acid or derivatives - Azacycle - Organoheterocyclic compound - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Organonitrogen compound - Organic oxygen compound - Organooxygen compound - Organosulfur compound - Hydrocarbon derivative - Organopnictogen compound - Organic nitrogen compound - Organic oxide - Aromatic heteromonocyclic 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: pyrimidines - benzoate ester - N-sulfonylurea

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

Cibles associées (non humaines)

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Mécanismes d'action

Propriétés chimiques et physiques

• Point de fusion (°C): 203-205°C
• Poids moléculaire: 364.400 g/mol
• XLogP3: 1.900
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 5
• Exact Mass: 364.084 Da
• Monoisotopic Mass: 364.084 Da
• Topological Polar Surface Area: 136.000 Ų
• Heavy Atom Count: 25
• Formal Charge: 0
• Complexity: 581.000
• 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