(1S,2S)-N,N'-Bis(trifluoromethanesulfonyl)-1,2-diphenylethylenediamine - ≥97%,≥99%(ee) , CAS No.121788-77-0

CAS: 121788-77-0 Cat. No.: S400831 Peso molecular: 476.41 Número EC: 679-834-8

Synonyms

(S,S)-1,2-Bis(trifluoromethanesulfonamido)-1,2-diphenylethane | N,N'-((1S,2S)-1,2-Diphenylethane-1,2-diyl)-bis(1,1,1-trifluoromethanesulfonamide) | N,N'-((1S,2S)-1,2-diphenylethane-1,2-diyl)bis(1,1,1-trifluoromethanesulfonamide) | DTXSID20426546 | C71814

Storage

Store at -20°C,Desiccated

Shipped In

Ice chest + Ice pads

Specifications

Sinónimos

(S, S)-1, 2-Bis(trifluoromethanesulfonamido)-1, 2-diphenylethane | N, N'-((1S, 2S)-1, 2-Diphenylethane-1, 2-diyl)-bis(1, 1, 1-trifluoromethanesulfonamide) | N, N'-((1S, 2S)-1, 2-diphenylethane-1, 2-diyl)bis(1, 1, 1-trifluoromethanesulfonamide) | DTXSID20426546 | C71814

Especificaciones y pureza

≥97%, ≥99%(ee)

Condiciones de almacenamiento de almacenamiento

Store at -20°C, Desiccated

Enviado en

Ice chest + Ice pads

Este producto requiere envío en cadena de frío. Los servicios terrestres y otros servicios económicos no están disponibles.

Nombres e identificadores

• Sonrisas canónicas: C1=CC=C(C=C1)C(C(C2=CC=CC=C2)NS(=O)(=O)C(F)(F)F)NS(=O)(=O)C(F)(F)F
• IUPAC Name: N-[(1S,2S)-1,2-diphenyl-2-(trifluoromethylsulfonylamino)ethyl]-1,1,1-trifluoromethanesulfonamide
• InChIKey: XQAIGOHPAZPGOU-KBPBESRZSA-N
• INCHI: 1S/C16H14F6N2O4S2/c17-15(18,19)29(25,26)23-13(11-7-3-1-4-8-11)14(12-9-5-2-6-10-12)24-30(27,28)16(20,21)22/h1-10,13-14,23-24H/t13-,14-/m0/s1
• Isómeros SMILES: C1=CC=C(C=C1)[C@@H]([C@H](C2=CC=CC=C2)NS(=O)(=O)C(F)(F)F)NS(=O)(=O)C(F)(F)F
• Peso molecular: 476.41
• Reaxy-Rn: 19244709
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=19244709&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Phenylpropanoids and polyketides
    • Clase Stilbenes

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• Clase: Stilbenes
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Stilbenes
• Alternative Parents: Organosulfonamides Organic sulfonamides Benzene and substituted derivatives Aminosulfonyl compounds Trihalomethanes Organonitrogen compounds Organofluorides Organic oxides Hydrocarbon derivatives Alkyl fluorides
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Stilbene - Monocyclic benzene moiety - Organic sulfonic acid amide - Benzenoid - Organosulfonic acid amide - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Aminosulfonyl compound - Sulfonyl - Trihalomethane - Alkyl fluoride - Hydrocarbon derivative - Halomethane - Organic oxide - Organic oxygen compound - Organosulfur compound - Organonitrogen compound - Organofluoride - Organohalogen compound - Organic nitrogen compound - Alkyl halide - Aromatic homomonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as stilbenes. These are organic compounds containing a 1,2-diphenylethylene moiety. Stilbenes (C6-C2-C6 ) are derived from the common phenylpropene (C6-C3) skeleton building block. The introduction of one or more hydroxyl groups to a phenyl ring lead to stilbenoids.
• 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

Propiedades químicas y físicas

• Peso molecular: 476.400 g/mol
• XLogP3: 3.900
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 12
• Rotatable Bond Count: 7
• Exact Mass: 476.03 Da
• Monoisotopic Mass: 476.03 Da
• Topological Polar Surface Area: 109.000 Ų
• Heavy Atom Count: 30
• Formal Charge: 0
• Complexity: 694.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 2
• 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