Sulfosulfuron - ≥97% , CAS No.141776-32-1

CAS: 141776-32-1 Cat. No.: S339573 Molecular Weight: 470.48 EC Number: 604-251-2 PubChem CID: 86426

GRADE & PURITY ≥97%

Synonyms

Sulfosulfuron, PESTANAL(R), analytical standard | Benzoic acid, 3-(trifluoromethyl)-, methyl ester | SUNDANCE | Sulfosulfuron | AKOS015895296 | Sulfosulfuron 100 microg/mL in Acetonitrile | Y0XC20DL6D | A23916 | 1-(4,6-Dimethoxypyrimidin-2-yl)-3-(2-ethyls

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

Sulfosulfuron, PESTANAL(R), analytical standard | Benzoic acid, 3-(trifluoromethyl)-, methyl ester | SUNDANCE | Sulfosulfuron | AKOS015895296 | Sulfosulfuron 100 microg/mL in Acetonitrile | Y0XC20DL6D | A23916 | 1-(4, 6-Dimethoxypyrimidin-2-yl)-3-(2-ethyls

Specifications & Purity

≥97%

Storage

Room temperature

Shipped In

Normal

Purity

≥97%

Names and Identifiers

• Canonical Smiles: CCS(=O)(=O)C1=C(N2C=CC=CC2=N1)S(=O)(=O)NC(=O)NC3=NC(=CC(=N3)OC)OC
• IUPAC Name: 1-(4,6-dimethoxypyrimidin-2-yl)-3-(2-ethylsulfonylimidazo[1,2-a]pyridin-3-yl)sulfonylurea
• InChIKey: RBSXHDIPCIWOMG-UHFFFAOYSA-N
• INCHI: 1S/C16H18N6O7S2/c1-4-30(24,25)13-14(22-8-6-5-7-10(22)17-13)31(26,27)21-16(23)20-15-18-11(28-2)9-12(19-15)29-3/h5-9H,4H2,1-3H3,(H2,18,19,20,21,23)
• Isomeric SMILES: CCS(=O)(=O)C1=C(N2C=CC=CC2=N1)S(=O)(=O)NC(=O)NC3=NC(=CC(=N3)OC)OC
• PubChem CID: 86426
• UN Number: 3077
• Packing Group: III
• Molecular Weight: 470.48

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: Imidazo[1,2-a]pyridines Imidazopyridines Alkyl aryl ethers Pyrimidines and pyrimidine derivatives Pyridines and derivatives N-substituted imidazoles Sulfones Aminosulfonyl compounds Heteroaromatic compounds Organosulfonic acids and derivatives Organic carbonic acids and derivatives Azacyclic compounds Hydrocarbon derivatives Carbonyl compounds Organopnictogen compounds Organic oxides
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Pyrimidinyl-2-sulfonylurea - Imidazopyridine - Imidazo[1,2-a]pyridine - Alkyl aryl ether - N-substituted imidazole - Pyridine - Pyrimidine - Azole - Imidazole - Heteroaromatic compound - Sulfone - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Sulfonyl - Aminosulfonyl compound - Carbonic acid derivative - Ether - Organoheterocyclic compound - Azacycle - Hydrocarbon derivative - Organosulfur compound - Organooxygen compound - Organic oxygen compound - Carbonyl group - Organopnictogen compound - Organic oxide - Aromatic heteropolycyclic 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: 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

Associated Targets(non-human)

Avena fatua (609 Activities)

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Triticum aestivum (1582 Activities)

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Alopecurus myosuroides (149 Activities)

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Chenopodium album (769 Activities)

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Bromus tectorum (40 Activities)

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Stellaria media (151 Activities)

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Matricaria chamomilla (44 Activities)

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Festuca rubra (8 Activities)

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Poa pratensis subsp. pratensis (9 Activities)

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Lepidium didymum (4 Activities)

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Medicago polymorpha (4 Activities)

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Phalaris minor (20 Activities)

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Sinapis arvensis (41 Activities)

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Bromus diandrus var. rigidus (45 Activities)

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Mechanisms of Action

Chemical and Physical Properties

• Molecular Weight: 470.500 g/mol
• XLogP3: 1.900
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 10
• Rotatable Bond Count: 7
• Exact Mass: 470.068 Da
• Monoisotopic Mass: 470.068 Da
• Topological Polar Surface Area: 188.000 Ų
• Heavy Atom Count: 31
• Formal Charge: 0
• Complexity: 831.000
• 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. Guo Xiaoyang, Liu Jia, Jiang Lingdong, Gong Wanjun, Wu Huixia, He Qianjun.  (2021)  Sulourea-coordinated Pd nanocubes for NIR-responsive photothermal/H2S therapy of cancer.  JOURNAL OF NANOBIOTECHNOLOGY,  19  (1): (1-14).  [PMID:34649589] [10.1186/s12951-021-01042-9]

2. Xuan Lu, Yang Hu, Jiazhuang Guo, Cai-Feng Wang, Su Chen.  (2019)  Fiber-Spinning-Chemistry Method toward In Situ Generation of Highly Stable Halide Perovskite Nanocrystals.  Advanced Science,  6  (22): (1901694).  [PMID:31763152] [10.1002/advs.201901694]

3. Weidong Zhou, Tao Xu, Xiaowei Wang, Erjuan Zhi, Jun Liu, Wei Zhang, Junhui Ji.  (2012)  In situ polymerized nanocomposites of poly(butylene succinate)/Tio2 nanofibers: molecular weight, morphology, and thermal properties.  JOURNAL OF APPLIED POLYMER SCIENCE,  127  (1): (733-739).  [PMID:] [10.1002/app.37724]