Dimesitylammonium Pentafluorobenzenesulfonate - ≥98% , CAS No.850629-65-1

CAS: 850629-65-1 Cat. No.: D139333 Molecular Weight: 501.51 EC Number: 680-192-6

GRADE & PURITY ≥98%

Synonyms

Q11309641 | bis(2,4,6-trimethylphenyl)azanium;2,3,4,5,6-pentafluorobenzenesulfonate | AKOS015853263 | MFCD09038512 | Dimesitylammonium Pentafluorobenzenesulfonate | Dimesitylammonium2,3,4,5,6-pentafluorobenzenesulfonate | FT-0751146 | D3293 | Dimesitylamm

Storage

Argon charged,Room temperature

Shipped In

Normal

Specifications

Synonyms

Q11309641 | bis(2, 4, 6-trimethylphenyl)azanium;2, 3, 4, 5, 6-pentafluorobenzenesulfonate | AKOS015853263 | MFCD09038512 | Dimesitylammonium Pentafluorobenzenesulfonate | Dimesitylammonium2, 3, 4, 5, 6-pentafluorobenzenesulfonate | FT-0751146 | D3293 | Dimesitylamm

Specifications & Purity

≥98%

Storage

Argon charged, Room temperature

Shipped In

Normal

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 504770409
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504770409
• Canonical Smiles: CC1=CC(=C(C(=C1)C)[NH2+]C2=C(C=C(C=C2C)C)C)C.C1(=C(C(=C(C(=C1F)F)S(=O)(=O)[O-])F)F)F
• IUPAC Name: bis(2,4,6-trimethylphenyl)azanium;2,3,4,5,6-pentafluorobenzenesulfonate
• InChIKey: MKKHTKBUMNIBLN-UHFFFAOYSA-N
• INCHI: 1S/C18H23N.C6HF5O3S/c1-11-7-13(3)17(14(4)8-11)19-18-15(5)9-12(2)10-16(18)6;7-1-2(8)4(10)6(15(12,13)14)5(11)3(1)9/h7-10,19H,1-6H3;(H,12,13,14)
• Isomeric SMILES: CC1=CC(=C(C(=C1)C)[NH2+]C2=C(C=C(C=C2C)C)C)C.C1(=C(C(=C(C(=C1F)F)S(=O)(=O)[O-])F)F)F
• Molecular Weight: 501.51
• Reaxy-Rn: 10229048
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=10229048&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzenesulfonic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzenesulfonic acids and derivatives
• Alternative Parents: Benzenesulfonyl compounds Arylsulfonic acids and derivatives Aniline and substituted anilines Fluorobenzenes Primary aromatic amines Aryl fluorides Sulfonyls Organosulfonic acids Secondary amines Organofluorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Not available
• Substituents: Benzenesulfonate - Arylsulfonic acid or derivatives - Benzenesulfonyl group - Aniline or substituted anilines - Fluorobenzene - Halobenzene - Aryl fluoride - Primary aromatic amine - Aryl halide - Sulfonyl - Organosulfonic acid - Organosulfonic acid or derivatives - Organic sulfonic acid or derivatives - Secondary amine - Hydrocarbon derivative - Organonitrogen compound - Organofluoride - Organohalogen compound - Amine - Organic nitrogen compound - Organosulfur compound - Organic oxygen compound - Organic oxide - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as benzenesulfonic acids and derivatives. These are organic compounds containing a sulfonic acid or a derivative thereof that is linked to a benzene ring.
• 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 ；Heat sensitive
• Molecular Weight: 501.500 g/mol
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 2
• Exact Mass: 501.14 Da
• Monoisotopic Mass: 501.14 Da
• Topological Polar Surface Area: 82.200 Ų
• Heavy Atom Count: 34
• Formal Charge: 0
• Complexity: 534.000
• 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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