2,4,6-Triisopropylbenzenesulfonyl chloride - ≥97% , CAS No.6553-96-4

CAS: 6553-96-4 Cat. No.: T109341 Peso molecular: 302.86 Beilstein Registry Number: 1218575 Número EC: 229-479-6 PubChem CID: 81042

GRADE & PURITY ≥97%

Synonyms

4QZ3QZX6G4 | DTXSID30215827 | AKOS015889949 | 2-OXO-1-PYRROLIDINEACETICACIDMETHYLESTER | 2,4,6-Triisopropylbenzenesulfonylchloride | Benzenesulfonyl chloride,4,6-triisopropyl- | JAPYIBBSTJFDAK-UHFFFAOYSA- | 2,4,6-triisopropyl benzenesulfonyl chloride | 4-

Storage

Argon charged,Desiccated,Room temperature

Shipped In

Normal

Specifications

Sinónimos

4QZ3QZX6G4 | DTXSID30215827 | AKOS015889949 | 2-OXO-1-PYRROLIDINEACETICACIDMETHYLESTER | 2, 4, 6-Triisopropylbenzenesulfonylchloride | Benzenesulfonyl chloride, 4, 6-triisopropyl- | JAPYIBBSTJFDAK-UHFFFAOYSA- | 2, 4, 6-triisopropyl benzenesulfonyl chloride | 4-

Especificaciones y pureza

≥97%

Condiciones de almacenamiento de almacenamiento

Argon charged, Desiccated, Room temperature

Enviado en

Normal

Pureza

≥97%

Nombres e identificadores

• Sonrisas canónicas: CC(C)C1=CC(=C(C(=C1)C(C)C)S(=O)(=O)Cl)C(C)C
• IUPAC Name: 2,4,6-tri(propan-2-yl)benzenesulfonyl chloride
• InChIKey: JAPYIBBSTJFDAK-UHFFFAOYSA-N
• INCHI: 1S/C15H23ClO2S/c1-9(2)12-7-13(10(3)4)15(19(16,17)18)14(8-12)11(5)6/h7-11H,1-6H3
• Isómeros SMILES: CC(C)C1=CC(=C(C(=C1)C(C)C)S(=O)(=O)Cl)C(C)C
• WGK Alemania: 3
• PubChem CID: 81042
• Número ONU: 3261
• Peso molecular: 302.86
• Beilstein: 1218575
• Reaxy-Rn: 1218575

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Clase Benzene and substituted derivatives
      • Subclass Benzenesulfonyl compounds
        • Level5 Benzenesulfonyl halides
          • Level6 Benzenesulfonyl chlorides

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Benzene and substituted derivatives
• Subclass: Benzenesulfonyl compounds
• Intermediate Tree Nodes: Benzenesulfonyl halides
• Direct Parent: Benzenesulfonyl chlorides
• Alternative Parents: Phenylpropanes Cumenes Sulfonyls Sulfonyl chlorides Organosulfonic acids and derivatives Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Benzenesulfonyl chloride - Phenylpropane - Cumene - Sulfonyl - Sulfonyl halide - Sulfonyl chloride - Organosulfonic acid or derivatives - Organic sulfonic acid or derivatives - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organosulfur compound - Aromatic homomonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as benzenesulfonyl chlorides. These are aromatic compounds containing a benzenesulfonyl group, where the sulfonyl moiety is singly boned to a chloride atom.
• 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

• Solubilidad: Soluble in chloroform.
• Sensibilidad: Hygroscopic.
• Punto de fusión (°C): 92-94°C
• Peso molecular: 302.900 g/mol
• XLogP3: 5.300
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 4
• Exact Mass: 302.111 Da
• Monoisotopic Mass: 302.111 Da
• Topological Polar Surface Area: 42.500 Ų
• Heavy Atom Count: 19
• Formal Charge: 0
• Complexity: 363.000
• 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

Referencias

1. Zhaojie Wang, Yuanhao Qiu, Chunyan Hou, Dongdong Wang, Feifei Sun, Xiaojun Li, Feng Wang, Hong Yi, Haibo Mu, Jinyou Duan.  (2017)  Synthesis of hyaluronan-amikacin conjugate and its bactericidal activity against intracellular bacteria in vitro and in vivo.  CARBOHYDRATE POLYMERS,      [PMID:29253955] [10.1016/j.carbpol.2017.10.061]