2,5,8,11,14,17,20-heptaoxadocosane-22-thiol

• ChemBase ID: 141079
• Molecular Formular: C15H32O7S
• Molecular Mass: 356.47538
• Monoisotopic Mass: 356.18687436
• SMILES: COCCOCCOCCOCCOCCOCCOCCS
• Canonical SMILES: COCCOCCOCCOCCOCCOCCOCCS
• InChI: InChI=1S/C15H32O7S/c1-16-2-3-17-4-5-18-6-7-19-8-9-20-10-11-21-12-13-22-14-15-23/h23H,2-15H2,1H3
• InChIKey: PVSKDHZQTUFAEZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,5,8,11,14,17,20-heptaoxadocosane-22-thiol
• IUPAC Traditional name: 2,5,8,11,14,17,20-heptaoxadocosane-22-thiol
• Synonyms: mPEG thiol; O-(2-Mercaptoethyl)-O′-methyl-hexa(ethylene glycol); mPEG 硫醇; O-(2-巯乙基)-O′-甲基-六(乙二醇)

Database IDs

• MDL Number: MFCD08274612
• PubChem SID: 24885119; 162235314
• PubChem CID: 16218250

CALCULATED PROPERTIES

• Acid pKa: 9.967231
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 0.24804257
• LogD (pH = 7.4): 0.24696614
• Log P: 0.2480563
• Molar Refractivity: 91.7484 cm^3
• Polarizability: 36.349464 Å^3
• Polar Surface Area: 64.61 Å^2
• Rotatable Bonds: 20
• Lipinski's Rule of Five: true

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% (oligomer purity)
• Mol. Weight: PEG average Mn 350
• Empirical Formula (Hill Notation): C15H32O7S

DETAILS

Sigma Aldrich - 672572

Packaging
250 mg in poly bottle