Pyrimisulfan - ≥98% , CAS No.221205-90-9

CAS: 221205-90-9 Cat. No.: P1298615 Numéro CE: 808-292-9 PubChem CID: 11407474

GRADE & PURITY ≥98%

Storage

Room temperature

Shipped In

Normal

Specifications

Spécifications et pureté

≥98%

Conditions de stockage de stockage

Room temperature

Expédié en

Normal

Pureté

≥98%

Noms et identifiants

• Sourires canoniques: COCC1=C(C(=CC=C1)C(C2=NC(=CC(=N2)OC)OC)O)NS(=O)(=O)C(F)F
• IUPAC Name: N-[2-[(4,6-dimethoxypyrimidin-2-yl)-hydroxymethyl]-6-(methoxymethyl)phenyl]-1,1-difluoromethanesulfonamide
• InChIKey: NTBVTCXMRYKRTB-UHFFFAOYSA-N
• INCHI: 1S/C16H19F2N3O6S/c1-25-8-9-5-4-6-10(13(9)21-28(23,24)16(17)18)14(22)15-19-11(26-2)7-12(20-15)27-3/h4-7,14,16,21-22H,8H2,1-3H3
• Isomères SMILES: COCC1=C(C(=CC=C1)C(C2=NC(=CC(=N2)OC)OC)O)NS(=O)(=O)C(F)F
• CAS alternatif: 221205-90-9
• PubChem CID: 11407474

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Classe: Benzene and substituted derivatives
• Subclass: Sulfanilides
• Intermediate Tree Nodes: Not available
• Direct Parent: Sulfanilides
• Alternative Parents: Benzylethers Alkyl aryl ethers Pyrimidines and pyrimidine derivatives Organosulfonamides Organic sulfonamides Aminosulfonyl compounds Heteroaromatic compounds Secondary alcohols Azacyclic compounds Dialkyl ethers Hydrocarbon derivatives Organic oxides Organofluorides Aromatic alcohols Organonitrogen compounds Alkyl fluorides Organopnictogen compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Sulfanilide - Benzylether - Alkyl aryl ether - Pyrimidine - Organic sulfonic acid amide - Organosulfonic acid amide - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Heteroaromatic compound - Sulfonyl - Aminosulfonyl compound - Secondary alcohol - Azacycle - Organoheterocyclic compound - Dialkyl ether - Ether - Alkyl fluoride - Organic oxide - Organopnictogen compound - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Organofluoride - Organohalogen compound - Alcohol - Hydrocarbon derivative - Organic oxygen compound - Alkyl halide - Aromatic alcohol - Organic nitrogen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as sulfanilides. These are organic aromatic compounds containing a sulfanilide moiety, with the general structure RS(=O)(=O)NC1=CC=CC=C1.
• 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

Propriétés chimiques et physiques

• Poids moléculaire: 419.400 g/mol
• XLogP3: 1.800
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 11
• Rotatable Bond Count: 9
• Exact Mass: 419.096 Da
• Monoisotopic Mass: 419.096 Da
• Topological Polar Surface Area: 128.000 Ų
• Heavy Atom Count: 28
• Formal Charge: 0
• Complexity: 567.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1

Foire aux questions

What is the purity of this product?

This product is supplied at ≥98% purity (chemical assay). Lot-specific values are stated on the Certificate of Analysis.

How should this product be stored?

Store at room temperature.

How is this product shipped?

This product ships under standard ambient conditions. No temperature-controlled packaging is required.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 221205-90-9. InChIKey NTBVTCXMRYKRTB-UHFFFAOYSA-N.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.