1,3-Di-Z-2-(trifluoromethylsulfonyl)guanidine - ≥95% , CAS No.207857-19-0

CAS: 207857-19-0 Cat. No.: D168493 Molecular Weight: 459.40 Beilstein Registry Number: 7956610

GRADE & PURITY ≥95%

Synonyms

SCHEMBL2175288 | GLZHTZVKRCUQRB-UHFFFAOYSA-N | N,N'-Dicarbobenzyloxy-N''-trifluoromethanesulfonylguanidine | 1,3-Bis(benzyloxycarbonyl)-2-(trifluoromethylsulfonyl)guanidine | 2-(Trifluoromethylsulfonyl)-1,3-di-Z-guanidine | A912130 | 1,3-Di-Z-2-(trifluoro

Storage

Argon charged,Room temperature

Shipped In

Normal

Specifications

Synonyms

SCHEMBL2175288 | GLZHTZVKRCUQRB-UHFFFAOYSA-N | N, N'-Dicarbobenzyloxy-N''-trifluoromethanesulfonylguanidine | 1, 3-Bis(benzyloxycarbonyl)-2-(trifluoromethylsulfonyl)guanidine | 2-(Trifluoromethylsulfonyl)-1, 3-di-Z-guanidine | A912130 | 1, 3-Di-Z-2-(trifluoro

Specifications & Purity

≥95%

Storage

Argon charged, Room temperature

Shipped In

Normal

Purity

≥95%

Names and Identifiers

• Pubchem Sid: 488194694
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488194694
• Canonical Smiles: C1=CC=C(C=C1)COC(=O)NC(=NS(=O)(=O)C(F)(F)F)NC(=O)OCC2=CC=CC=C2
• IUPAC Name: benzyl N-[N-phenylmethoxycarbonyl-N'-(trifluoromethylsulfonyl)carbamimidoyl]carbamate
• InChIKey: GLZHTZVKRCUQRB-UHFFFAOYSA-N
• INCHI: 1S/C18H16F3N3O6S/c19-18(20,21)31(27,28)24-15(22-16(25)29-11-13-7-3-1-4-8-13)23-17(26)30-12-14-9-5-2-6-10-14/h1-10H,11-12H2,(H2,22,23,24,25,26)
• Isomeric SMILES: C1=CC=C(C=C1)COC(=O)NC(=NS(=O)(=O)C(F)(F)F)NC(=O)OCC2=CC=CC=C2
• WGK Germany: 3
• Molecular Weight: 459.40
• Beilstein: 7956610
• Reaxy-Rn: 7956609
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=7956609&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Benzyloxycarbonyls

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzyloxycarbonyls
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzyloxycarbonyls
• Alternative Parents: Sulfonyls Organosulfonic acids and derivatives Carbamate esters Trihalomethanes Guanidines Organofluorides Organic oxides Hydrocarbon derivatives Carbonyl compounds Alkyl fluorides
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Benzyloxycarbonyl - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Sulfonyl - Carbamic acid ester - Guanidine - Trihalomethane - Alkyl fluoride - Hydrocarbon derivative - Halomethane - Organic oxide - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Organofluoride - Organohalogen compound - Organic oxygen compound - Carbonyl group - Organic nitrogen compound - Alkyl halide - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as benzyloxycarbonyls. These are organic compounds containing a carbonyl group substituted with a benzyloxyl group.
• 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

Chemical and Physical Properties

• Sensitivity: Air sensitive
• Melt Point(°C): 73-76°C
• Molecular Weight: 459.400 g/mol
• XLogP3: 4.900
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 10
• Rotatable Bond Count: 9
• Exact Mass: 459.071 Da
• Monoisotopic Mass: 459.071 Da
• Topological Polar Surface Area: 132.000 Ų
• Heavy Atom Count: 31
• Formal Charge: 0
• Complexity: 702.000
• 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