29-sulfanyl-3,6,9,12,15,18-hexaoxanonacosan-1-ol

• ChemBase ID: 141118
• Molecular Formular: C23H48O7S
• Molecular Mass: 468.68802
• Monoisotopic Mass: 468.31207488
• SMILES: C(CCCCCOCCOCCOCCOCCOCCOCCO)CCCCCS
• Canonical SMILES: SCCCCCCCCCCCOCCOCCOCCOCCOCCOCCO
• InChI: InChI=1S/C23H48O7S/c24-10-12-26-14-16-28-18-20-30-22-21-29-19-17-27-15-13-25-11-8-6-4-2-1-3-5-7-9-23-31/h24,31H,1-23H2
• InChIKey: QYKSUHRPPSCIFK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 29-sulfanyl-3,6,9,12,15,18-hexaoxanonacosan-1-ol
• IUPAC Traditional name: 29-sulfanyl-3,6,9,12,15,18-hexaoxanonacosan-1-ol
• Synonyms: (1-Mercaptoundec-11-yl)hexa(ethylene glycol); Hexa(ethylene glycol)mono-11-mercaptoundecyl ether; MUHEG; (11-Mercaptoundecyl)hexa(ethylene glycol); (11-巯基十一烷基)六(乙二醇)

Database IDs

• CAS Number: 130727-44-5
• MDL Number: MFCD09265082
• PubChem SID: 162235353; 24885260
• PubChem CID: 16218292

CALCULATED PROPERTIES

• H Donor: 2
• LogD (pH = 5.5): 3.4501324
• LogD (pH = 7.4): 3.4495032
• Log P: 3.4501402
• Molar Refractivity: 128.5602 cm^3
• Polarizability: 50.944717 Å^3
• Polar Surface Area: 75.61 Å^2
• Rotatable Bonds: 28
• Lipinski's Rule of Five: true
• Acid pKa: 10.200819
• H Acceptors: 7

PROPERTIES

Physical Property

• Density: 1.0154 g/mL at 25 °C
• Refractive Index: n20/D 1.474

Safety Information

• German water hazard class: 3
• Storage Temperature: -20°C

Product Information

• Purity: 90%
• Empirical Formula (Hill Notation): C23H48O7S

DETAILS

Sigma Aldrich - 675105

Packaging
250 mg in glass bottle