Amidosulfuron - analytical standard , CAS No.120923-37-7

CAS: 120923-37-7 Cat. No.: A114873 Molecular Weight: 369.37 EC Number: 407-380-0

GRADE & PURITY Analytical standard

Synonyms

Amidosulfuron|120923-37-7|Amidosulfuron [ISO]|1-(4,6-dimethoxypyrimidin-2-yl)-3-[methyl(methylsulfonyl)sulfamoyl]urea|6ZNU868K0S|Cratil; Gratil; Grodyl; HOE 075032; Hoestar;Adret|N-{[(4,6-dimethoxypyrimidin-2-yl)carbamoyl]sulfamoyl}-N-methylmethanesulfona

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

Amidosulfuron | 120923-37-7 | Amidosulfuron [ISO] | 1-(4, 6-dimethoxypyrimidin-2-yl)-3-[methyl(methylsulfonyl)sulfamoyl]urea | 6ZNU868K0S | Cratil; Gratil; Grodyl; HOE 075032; Hoestar;Adret | N-{[(4, 6-dimethoxypyrimidin-2-yl)carbamoyl]sulfamoyl}-N-methylmethanesulfona

Specifications & Purity

analytical standard

Storage

Room temperature

Shipped In

Normal

Grade

Analytical standard

Names and Identifiers

• Canonical Smiles: CN(S(=O)(=O)C)S(=O)(=O)NC(=O)NC1=NC(=CC(=N1)OC)OC
• IUPAC Name: 1-(4,6-dimethoxypyrimidin-2-yl)-3-[methyl(methylsulfonyl)sulfamoyl]urea
• InChIKey: CTTHWASMBLQOFR-UHFFFAOYSA-N
• INCHI: 1S/C9H15N5O7S2/c1-14(22(4,16)17)23(18,19)13-9(15)12-8-10-6(20-2)5-7(11-8)21-3/h5H,1-4H3,(H2,10,11,12,13,15)
• Isomeric SMILES: CN(S(=O)(=O)C)S(=O)(=O)NC(=O)NC1=NC(=CC(=N1)OC)OC
• WGK Germany: 1
• Molecular Weight: 369.37
• Reaxy-Rn: 8154388
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=8154388&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic oxygen compounds
    • Class Organooxygen compounds
      • Subclass Ethers

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Class: Organooxygen compounds
• Subclass: Ethers
• Intermediate Tree Nodes: Not available
• Direct Parent: Alkyl aryl ethers
• Alternative Parents: Pyrimidines and pyrimidine derivatives Organosulfonic acids and derivatives Organic sulfuric acids and derivatives Heteroaromatic compounds Aminosulfonyl compounds Propargyl-type 1,3-dipolar organic compounds Carboximidic acids and derivatives Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Alkyl aryl ether - Pyrimidine - Organic sulfuric acid or derivatives - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Sulfonyl - Aminosulfonyl compound - Heteroaromatic compound - Propargyl-type 1,3-dipolar organic compound - Carboximidic acid derivative - Organic 1,3-dipolar compound - Organoheterocyclic compound - Azacycle - Organonitrogen compound - Organic nitrogen compound - Organopnictogen compound - Organosulfur compound - Hydrocarbon derivative - Organic oxide - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as alkyl aryl ethers. These are organic compounds containing the alkyl aryl ether functional group with the generic formula R-O-R' , where R is an alkyl group and R' is an aryl group.
• External Descriptors: aromatic ether

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: 369.400 g/mol
• XLogP3: -0.200
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 10
• Rotatable Bond Count: 6
• Exact Mass: 369.041 Da
• Monoisotopic Mass: 369.041 Da
• Topological Polar Surface Area: 174.000 Ų
• Heavy Atom Count: 23
• Formal Charge: 0
• Complexity: 599.000
• 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

References

1. Ruiyu Fu, Tingze Ren, Yanhui Zhang, Xiaoli Guo, Xin Di.  (2023)  A new sample treatment strategy based on supramolecular solvent for determination of herbicide residues in water samples by Box-Behnken design.  MICROCHEMICAL JOURNAL,      [PMID:] [10.1016/j.microc.2023.108390]

2. Xiaoli Guo, Tingze Ren, Jianchun Ji, Yan Yang, Xin Di.  (2022)  An alternative analytical strategy based on QuEChERS and dissolvable layered double hydroxide dispersive micro-solid phase extraction for trace determination of sulfonylurea herbicides in wolfberry by LC–MS/MS.  FOOD CHEMISTRY,      [PMID:35841677] [10.1016/j.foodchem.2022.133652]