Isopropyl 4-methylbenzenesulfonate - ≥95% , CAS No.2307-69-9

CAS: 2307-69-9 Cat. No.: I192193 Peso molecular: 214.28 Número EC: 218-989-4

GRADE & PURITY ≥95%

Synonyms

DS-18481 | p-Toluene Sulfonyl Isopropyl Ester | p-toluenesulfonic acid, 1-methylethyl ester | AM86784 | AKOS040751313 | Isopropyl 4-methylbenzenesulfonate | isopropyl tosylate | Q27251647 | Benzenesulfonic acid, 4-methyl-, 1-methylethyl ester | SY064916 |

Storage

Store at 2-8°C,Protected from light,Argon charged

Shipped In

Wet ice

Descripción general

Isopropyl p-toluenesulfonate is a highly versatile molecule extensively employed in chemistry and biochemistry for various applications. It finds wide utilization in research, particularly in organic synthesis, catalysis, and biochemistry. As a catalyst, it plays a role in organic compound synthesis, enabling the creation of carbon-carbon bonds. Moreover, its significance extends to the synthesis of polymers, surfactants, and diverse materials. In the realm of biochemistry, Isopropyl p-toluenesulfonate serves as both a substrate for enzymes and a reagent for biochemical assays.

Specifications

Sinónimos

DS-18481 | p-Toluene Sulfonyl Isopropyl Ester | p-toluenesulfonic acid, 1-methylethyl ester | AM86784 | AKOS040751313 | Isopropyl 4-methylbenzenesulfonate | isopropyl tosylate | Q27251647 | Benzenesulfonic acid, 4-methyl-, 1-methylethyl ester | SY064916 |

Especificaciones y pureza

≥95%

Condiciones de almacenamiento de almacenamiento

Store at 2-8°C, Protected from light, Argon charged

Enviado en

Wet ice

Este producto requiere envío en cadena de frío. Los servicios terrestres y otros servicios económicos no están disponibles.

Pureza

≥95%

Nombres e identificadores

• Sonrisas canónicas: CC1=CC=C(C=C1)S(=O)(=O)OC(C)C
• IUPAC Name: propan-2-yl 4-methylbenzenesulfonate
• InChIKey: SDQCGKJCBWXRMK-UHFFFAOYSA-N
• INCHI: 1S/C10H14O3S/c1-8(2)13-14(11,12)10-6-4-9(3)5-7-10/h4-8H,1-3H3
• Isómeros SMILES: CC1=CC=C(C=C1)S(=O)(=O)OC(C)C
• Peso molecular: 214.28
• Reaxy-Rn: 1876576
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1876576&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Benzene and substituted derivatives
• Subclass: Benzenesulfonic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzenesulfonate esters
• Alternative Parents: p-Methylbenzenesulfonates Tosyl compounds Benzenesulfonyl compounds Arylsulfonic acids and derivatives Organosulfonic acid esters Sulfonyls Organooxygen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Benzenesulfonate ester - P-methylbenzenesulfonate - Tosyl compound - Arylsulfonic acid or derivatives - Benzenesulfonyl group - Toluene - Organosulfonic acid ester - Sulfonyl - Organosulfonic acid or derivatives - Organic sulfonic acid or derivatives - Organic oxide - Organosulfur compound - Organooxygen compound - Organic oxygen compound - Hydrocarbon derivative - Aromatic homomonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as benzenesulfonate esters. These are arenesulfonate esters that result from the formal condensation of the hydroxy group of an alcohol, enol, phenol or heteroarenol with benzenesulfonic acid.
• 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: Chloroform (Slightly), Methanol (Slightly)
• Sensibilidad: Air & Light & Moisture sensitive
• Índice de refracción: 1.503
• Punto de inflamación (°C): >110°C
• Peso molecular: 214.280 g/mol
• XLogP3: 2.400
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 214.066 Da
• Monoisotopic Mass: 214.066 Da
• Topological Polar Surface Area: 51.800 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 256.000
• 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. Wen Zhou, Fucheng Zhu, Yuanlin Li, Chen Liu, Jie Xu, Houmei Liu.  (2025)  Developing a solid-phase extraction method based on a novel polymer-silica composite for analysis of sulfonate genotoxic impurities in drugs.  MICROCHEMICAL JOURNAL,      [PMID:] [10.1016/j.microc.2025.113182]