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Active-mono-sulfone-PEG8-acid

CAT: 0013-GTR19226777-01Size: 100 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19226777-01Size:100 mg
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Description
Active-mono-sulfone-PEG8-acid is a heterobifunctional PEG-based linker used in constructing PROTAC molecules for targeted protein degradation. This reagent facilitates the conjugation of E3 ligase ligands to target protein binders, enabling the study of protein function in both cellular and biochemical assays.
CAS Number
2055048-45-6
Field of Research
Pharmacology & Drug Discovery
Smiles
O=C (O) CCOCCOCCOCCOCCOCCOCCOCCOCCNC (=O) C1=CC=C (C=C1) C (=O) C (=C) CS (=O) (=O) C2=CC=C (C=C2) C
Molecular Formula
C37H53NO14S
Molecular Weight
767.88
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

Active-Mono-Sulfone-PEG8-acid
CAS Number2055048-45-6
PubChem CID123132081
IUPAC Name3-[2-[2-[2-[2-[2-[2-[2-[2-[[4-[2-[(4-methylphenyl)sulfonylmethyl]prop-2-enoyl]benzoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid
Molecular FormulaC37H53NO14S
Molecular Weight767.9
XLogP0.9
Topological Polar Surface Area200
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count14
Rotatable Bond Count33
Heavy Atom Count53
Formal Charge0
Complexity1120
SMILES
CC1=CC=C(C=C1)S(=O)(=O)CC(=C)C(=O)C2=CC=C(C=C2)C(=O)NCCOCCOCCOCCOCCOCCOCCOCCOCCC(=O)O
InChI
InChI=1S/C37H53NO14S/c1-30-3-9-34(10-4-30)53(43,44)29-31(2)36(41)32-5-7-33(8-6-32)37(42)38-12-14-46-16-18-48-20-22-50-24-26-52-28-27-51-25-23-49-21-19-47-17-15-45-13-11-35(39)40/h3-10H,2,11-29H2,1H3,(H,38,42)(H,39,40)
InChIKey
YYYREZMWSVJNLW-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Active-Mono-Sulfone-PEG8-acid
CAS: 2055048-45-6
CID: 123132081
Formula: C37H53NO14S
MW: 767.9
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight767.9
XLogP30.9
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count14
Rotatable Bond Count33
Exact Mass767.31867654
Monoisotopic Mass767.31867654
Topological Polar Surface Area200 Ų
Heavy Atom Count53
Formal Charge0
Complexity1120
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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