Tos-PEG4-Boc - ≥97% , CAS No.217817-01-1

CAS: 217817-01-1 Cat. No.: T301476 Molecular Weight: 432.53 EC Number: 875-653-5 PubChem CID: 60146205

GRADE & PURITY ≥97%

Synonyms

3-(2-{2-[2-(Toluene-4-sulfonyloxy)-ethoxy]-ethoxy}-ethoxy)-propionic acid tert-butyl ester | 1,1-Dimethylethyl 3-[2-[2-[2-[[(4-methylphenyl)sulfonyl]oxy]ethoxy]ethoxy]ethoxy]propanoate | tert-butyl 3-[2-[2-[2-(4-methylphenyl)sulfonyloxyethoxy]ethoxy]ethox

Storage

Room temperature

Shipped In

Normal

Application

Antibody Drug Conjugates(ADC), Drug Delivery, Surface Modification, PEGylation of Protein, Peptide & Oligo

Overview

Tos-PEG4-Boc is a PROTAC linker, which refers to the PEG composition. Tos-PEG4-t-butyl ester (Tos-PEG4-Boc) can be used in the synthesis of a series of PROTACs, such as BI-3663 (HY-111546). BI-3663 is a highly selective PTK2/FAK PROTAC, with cereblon ligands to hijack E3 ligases for PTK2 degradation, and inhibits PTK2 with an IC50 of 18 nM

Specifications

Synonyms

3-(2-{2-[2-(Toluene-4-sulfonyloxy)-ethoxy]-ethoxy}-ethoxy)-propionic acid tert-butyl ester | 1, 1-Dimethylethyl 3-[2-[2-[2-[[(4-methylphenyl)sulfonyl]oxy]ethoxy]ethoxy]ethoxy]propanoate | tert-butyl 3-[2-[2-[2-(4-methylphenyl)sulfonyloxyethoxy]ethoxy]ethox

Specifications & Purity

≥97%

Storage

Room temperature

Shipped In

Normal

Purity

≥97%

Names and Identifiers

• Canonical Smiles: CC1=CC=C(C=C1)S(=O)(=O)OCCOCCOCCOCCC(=O)OC(C)(C)C
• IUPAC Name: tert-butyl 3-[2-[2-[2-(4-methylphenyl)sulfonyloxyethoxy]ethoxy]ethoxy]propanoate
• InChIKey: AAQWIVKRAHBPDM-UHFFFAOYSA-N
• INCHI: 1S/C20H32O8S/c1-17-5-7-18(8-6-17)29(22,23)27-16-15-26-14-13-25-12-11-24-10-9-19(21)28-20(2,3)4/h5-8H,9-16H2,1-4H3
• Isomeric SMILES: CC1=CC=C(C=C1)S(=O)(=O)OCCOCCOCCOCCC(=O)OC(C)(C)C
• PubChem CID: 60146205
• Molecular Weight: 432.53

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: Benzenesulfonate esters
• Alternative Parents: p-Methylbenzenesulfonates Arylsulfonic acids and derivatives Sulfonic acid esters Organosulfonic acid esters Sulfonyls Carboxylic acid esters Monocarboxylic acids and derivatives Dialkyl ethers Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Benzenesulfonate ester - P-methylbenzenesulfonate - Arylsulfonic acid or derivatives - Organosulfonic acid ester - Sulfonic acid ester - Sulfonyl - Organosulfonic acid or derivatives - Organic sulfonic acid or derivatives - Carboxylic acid ester - Monocarboxylic acid or derivatives - Ether - Dialkyl ether - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organosulfur compound - Organooxygen compound - Aromatic homomonocyclic compound
• Description: 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

Chemical and Physical Properties

• Molecular Weight: 432.500 g/mol
• XLogP3: 1.900
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 16
• Exact Mass: 432.182 Da
• Monoisotopic Mass: 432.182 Da
• Topological Polar Surface Area: 106.000 Ų
• Heavy Atom Count: 29
• Formal Charge: 0
• Complexity: 542.000
• 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