4-tert-Butylbenzenesulfonyl chloride - ≥98% , CAS No.15084-51-2

CAS: 15084-51-2 Cat. No.: T123537 Molecular Weight: 232.73 Beilstein Registry Number: 1104346 EC Number: 629-107-6 PubChem CID: 139882

GRADE & PURITY ≥98%

Synonyms

4-tert-butylbenzenesulfonic acid chloride | AKOS000200558 | EN300-17125 | UNII-3IG3K131QJ | 4-tert.butyl-benzenesulfonyl chloride | 4-tert-butylphenylsulfonyl chloride | p-tert-butylbenzenesulfonyl chloride | WLN: 2Y1 & OV1 | 4-(tert-butyl)benzenesulfonyl

Storage

Protected from light,Argon charged,Room temperature

Shipped In

Normal

Overview

4-tert-Butylbenzenesulfonyl chloride was used in the synthesis of 1-[bis-(4-fluorophenyl)-methyl]-4-(4-tert-butylbenzenesulfonyl)piperazine.

Specifications

Synonyms

4-tert-butylbenzenesulfonic acid chloride | AKOS000200558 | EN300-17125 | UNII-3IG3K131QJ | 4-tert.butyl-benzenesulfonyl chloride | 4-tert-butylphenylsulfonyl chloride | p-tert-butylbenzenesulfonyl chloride | WLN: 2Y1 & OV1 | 4-(tert-butyl)benzenesulfonyl

Specifications & Purity

≥98%

Storage

Protected from light, Argon charged, Room temperature

Shipped In

Normal

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 488188050
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488188050
• Canonical Smiles: CC(C)(C)C1=CC=C(C=C1)S(=O)(=O)Cl
• IUPAC Name: 4-tert-butylbenzenesulfonyl chloride
• InChIKey: YEZADZMMVHWFIY-UHFFFAOYSA-N
• INCHI: 1S/C10H13ClO2S/c1-10(2,3)8-4-6-9(7-5-8)14(11,12)13/h4-7H,1-3H3
• Isomeric SMILES: CC(C)(C)C1=CC=C(C=C1)S(=O)(=O)Cl
• WGK Germany: 3
• PubChem CID: 139882
• Molecular Weight: 232.73
• Beilstein: 1104346
• Reaxy-Rn: 1104346

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 Sulfonyls Sulfonyl chlorides Organosulfonic acids and derivatives Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Benzenesulfonyl chloride - Phenylpropane - 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 Toluene,Methanol
• Sensitivity: Moisture Sensitive；Light sensitive
• Boil Point(°C): 165°C/18mmHg
• Melt Point(°C): 80-83°C
• Molecular Weight: 232.730 g/mol
• XLogP3: 3.600
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 232.032 Da
• Monoisotopic Mass: 232.032 Da
• Topological Polar Surface Area: 42.500 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 276.000
• 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