[(Oxido)phenyl(trifluoromethyl)-λ4-sulfanylidene]dimethylammonium Tetrafluoroborate - ≥98% , CAS No.1046786-08-6

CAS: 1046786-08-6 Cat. No.: O159887 Molecular Weight: 325.05 EC Number: 678-325-8 PubChem CID: 24949042

GRADE & PURITY ≥98%

Synonyms

Shibata Reagent I | N-Methyl-N-(oxo(phenyl)(trifluoromethyl)- | 1046786-08-6 | O0367 | [phenyl-lambda4-sulfanylidene]dimethylammonium Tetrafluoroborate | JQIUQSKIGNTITL-UHFFFAOYSA-N | T71553 | E6-sulfanylidene)methanaminium tetrafluoroborate | [(Oxido)phe

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

Shibata Reagent I | N-Methyl-N-(oxo(phenyl)(trifluoromethyl)- | 1046786-08-6 | O0367 | [phenyl-lambda4-sulfanylidene]dimethylammonium Tetrafluoroborate | JQIUQSKIGNTITL-UHFFFAOYSA-N | T71553 | E6-sulfanylidene)methanaminium tetrafluoroborate | [(Oxido)phe

Specifications & Purity

≥98%

Storage

Room temperature

Shipped In

Normal

Purity

≥98%

Names and Identifiers

• Canonical Smiles: [B-](F)(F)(F)F.CN(C)[S+](=O)(C1=CC=CC=C1)C(F)(F)F
• InChIKey: JQIUQSKIGNTITL-UHFFFAOYSA-N
• INCHI: 1S/C9H11F3NOS.BF4/c1-13(2)15(14,9(10,11)12)8-6-4-3-5-7-8;2-1(3,4)5/h3-7H,1-2H3;/q+1;-1
• Isomeric SMILES: [B-](F)(F)(F)F.CN(C)[S+](=O)(C1=CC=CC=C1)C(F)(F)F
• WGK Germany: 3
• PubChem CID: 24949042
• Molecular Weight: 325.05
• Reaxy-Rn: 18875566

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzene and substituted derivatives
• Alternative Parents: Trihalomethanes Organic metalloid salts Organosulfur compounds Organonitrogen compounds Organofluorides Organic oxides Hydrocarbon derivatives Alkyl fluorides Organic cations
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Monocyclic benzene moiety - Trihalomethane - Organic metalloid salt - Alkyl fluoride - Alkyl halide - Organic oxide - Halomethane - Hydrocarbon derivative - Organic oxygen compound - Organic salt - Organosulfur compound - Organonitrogen compound - Organofluoride - Organohalogen compound - Organic nitrogen compound - Organic cation - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as benzene and substituted derivatives. These are aromatic compounds containing one monocyclic ring system consisting of benzene.
• 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

• Molecular Weight: 325.060 g/mol
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 10
• Rotatable Bond Count: 2
• Exact Mass: 325.054 Da
• Monoisotopic Mass: 325.054 Da
• Topological Polar Surface Area: 21.300 Ų
• Heavy Atom Count: 20
• Formal Charge: 0
• Complexity: 278.000
• 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: 2

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