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

CAS: 6553-96-4 Cat. No.: T109341 Molecular Weight: 302.86 Beilstein Registry Number: 1218575 EC Number: 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

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-

Specifications & Purity

≥97%

Storage

Argon charged, Desiccated, Room temperature

Shipped In

Normal

Purity

≥97%

Names and Identifiers

• Canonical Smiles: 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
• Isomeric SMILES: CC(C)C1=CC(=C(C(=C1)C(C)C)S(=O)(=O)Cl)C(C)C
• WGK Germany: 3
• PubChem CID: 81042
• UN Number: 3261
• Molecular Weight: 302.86
• Beilstein: 1218575
• Reaxy-Rn: 1218575

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: 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
• Description: 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

Chemical and Physical Properties

• Solubility: Soluble in chloroform.
• Sensitivity: Hygroscopic.
• Melt Point(°C): 92-94°C
• Molecular Weight: 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

References

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]