bis(2,5-dioxopyrrolidin-1-yl) 4,7,10,13,16,19,22,25,32,35,38,41,44,47,50,53-hexadecaoxa-28,29-dithiahexapentacontanedioate

• ChemBase ID: 140369
• Molecular Formular: C46H80N2O24S2
• Molecular Mass: 1109.2564
• Monoisotopic Mass: 1108.45424345
• SMILES: C1CC(=O)N(C1=O)OC(=O)CCOCCOCCOCCOCCOCCOCCOCCOCCSSCCOCCOCCOCCOCCOCCOCCOCCOCCC(=O)ON1C(=O)CCC1=O
• Canonical SMILES: O=C(ON1C(=O)CCC1=O)CCOCCOCCOCCOCCOCCOCCOCCOCCSSCCOCCOCCOCCOCCOCCOCCOCCOCCC(=O)ON1C(=O)CCC1=O
• InChI: InChI=1S/C46H80N2O24S2/c49-41-1-2-42(50)47(41)71-45(53)5-7-55-9-11-57-13-15-59-17-19-61-21-23-63-25-27-65-29-31-67-33-35-69-37-39-73-74-40-38-70-36-34-68-32-30-66-28-26-64-24-22-62-20-18-60-16-14-58-12-10-56-8-6-46(54)72-48-43(51)3-4-44(48)52/h1-40H2
• InChIKey: CIAGMHUFXZNZOO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: bis(2,5-dioxopyrrolidin-1-yl) 4,7,10,13,16,19,22,25,32,35,38,41,44,47,50,53-hexadecaoxa-28,29-dithiahexapentacontanedioate
• IUPAC Traditional name: bis(2,5-dioxopyrrolidin-1-yl) 4,7,10,13,16,19,22,25,32,35,38,41,44,47,50,53-hexadecaoxa-28,29-dithiahexapentacontanedioate
• Synonyms: PEG NHS ester disulfide (n=7); 4,7,10,13,16,19,22,25,32,35,38,41,44,47,50,53-Hexadecaoxa-28,29-dithiahexapentacontanedioic acid di-N-succinimidyl ester; PEG NHS 酯二硫醚（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二-N-琥珀酰亚胺酯

Database IDs

• CAS Number: 947601-98-1
• MDL Number: MFCD08274613
• PubChem SID: 162234613
• PubChem CID: 71310402

CALCULATED PROPERTIES

• Acid pKa: 17.407692
• H Acceptors: 22
• H Donor: 0
• LogD (pH = 5.5): -1.741241
• LogD (pH = 7.4): -1.741241
• Log P: -1.741241
• Molar Refractivity: 266.684 cm^3
• Polarizability: 105.94872 Å^3
• Polar Surface Area: 275.04 Å^2
• Rotatable Bonds: 59
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves
• Storage Temperature: -20°C

Product Information

• Purity: ≥95% (oligomer purity)
• Empirical Formula (Hill Notation): C46H80N2O24S2

DETAILS

Sigma Aldrich - 671630

Packaging
100, 500 mg in poly bottle
Application
Commonly used as a linker molecule1,2,3,4