4,7,10,13,16,19,22,25,32,35,38,41,44,47,50,53-hexadecaoxa-28,29-dithiahexapentacontanedioic acid

• ChemBase ID: 140368
• Molecular Formular: C38H74O20S2
• Molecular Mass: 915.11216
• Monoisotopic Mass: 914.42148677
• SMILES: C(COCCOCCOCCOCCOCCOCCOCCOCCSSCCOCCOCCOCCOCCOCCOCCOCCOCCC(=O)O)C(=O)O
• Canonical SMILES: OC(=O)CCOCCOCCOCCOCCOCCOCCOCCOCCSSCCOCCOCCOCCOCCOCCOCCOCCOCCC(=O)O
• InChI: InChI=1S/C38H74O20S2/c39-37(40)1-3-43-5-7-45-9-11-47-13-15-49-17-19-51-21-23-53-25-27-55-29-31-57-33-35-59-60-36-34-58-32-30-56-28-26-54-24-22-52-20-18-50-16-14-48-12-10-46-8-6-44-4-2-38(41)42/h1-36H2,(H,39,40)(H,41,42)
• InChIKey: SSUZECNFRDBXHC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,7,10,13,16,19,22,25,32,35,38,41,44,47,50,53-hexadecaoxa-28,29-dithiahexapentacontanedioic acid
• IUPAC Traditional name: 4,7,10,13,16,19,22,25,32,35,38,41,44,47,50,53-hexadecaoxa-28,29-dithiahexapentacontanedioic acid
• Synonyms: PEG propionate disulfide; PEG acid disulfide (n=7); 4,7,10,13,16,19,22,25,32,35,38,41,44,47,50,53-Hexadecaoxa-28,29-dithiahexapentacontanedioic acid; PEG 酸二硫醚（聚合度为 7）; 4,7,10,13,16,19,22,25,32,35,38,41,44,47,50,53-十六烷氧杂-28,29-二硫杂五十六烷二酸

Database IDs

• CAS Number: 873013-93-5
• MDL Number: MFCD08274609
• PubChem SID: 162234612
• PubChem CID: 57358956

CALCULATED PROPERTIES

• Acid pKa: 3.8870168
• H Acceptors: 20
• H Donor: 2
• LogD (pH = 5.5): -3.140421
• LogD (pH = 7.4): -6.56352
• Log P: -0.48041177
• Molar Refractivity: 225.5764 cm^3
• Polarizability: 89.40188 Å^3
• Polar Surface Area: 222.28 Å^2
• Rotatable Bonds: 55
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: -20°C

Product Information

• Purity: ≥95%; ≥95% (oligomer purity)
• Empirical Formula (Hill Notation): C38H74O20S2

DETAILS

Sigma Aldrich - 671525

Packaging
100, 500 mg in poly bottle
Application
Reactant for:
• Preparation of orthogonally dual-clickable Janus nanoparticles via cyclic templating strategy1
• Preparation of cyclic RGD functionalized gold nanoparticles for tumor targeting2
• Asymmetric-functionalized nanoparticle with orthogonal clickable functionalities3
• Functional immobilization of small GTPase Rab6A on DNA-gold nanoparticles by using a site-specifically attached poly(ethylene glycol) linker and thiol-place exchange reaction4
• Direct writing of metal nanoparticle films inside sealed microfluidic channels in relation to biofunctionalization with ligands for protein capture and fluorescence assay5