23-sulfanyl-3,6,9,12-tetraoxatricosan-1-ol

• ChemBase ID: 140589
• Molecular Formular: C19H40O5S
• Molecular Mass: 380.5829
• Monoisotopic Mass: 380.25964538
• SMILES: C(CCCCCOCCOCCOCCOCCO)CCCCCS
• Canonical SMILES: SCCCCCCCCCCCOCCOCCOCCOCCO
• InChI: InChI=1S/C19H40O5S/c20-10-12-22-14-16-24-18-17-23-15-13-21-11-8-6-4-2-1-3-5-7-9-19-25/h20,25H,1-19H2
• InChIKey: IOBMVUDHPRVCSO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 23-sulfanyl-3,6,9,12-tetraoxatricosan-1-ol
• IUPAC Traditional name: 23-sulfanyl-3,6,9,12-tetraoxatricosan-1-ol
• Synonyms: (1-Mercaptoundec-11-yl)tetra(ethylene glycol); MUTEG; (11-Mercaptoundecyl)tetra(ethylene glycol); (11-巯基十一烷基)四(乙二醇)

Database IDs

• MDL Number: MFCD08702679
• PubChem SID: 24885216; 162234832
• PubChem CID: 16218285

CALCULATED PROPERTIES

• Acid pKa: 10.200819
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 3.5440834
• LogD (pH = 7.4): 3.5434544
• Log P: 3.5440915
• Molar Refractivity: 106.4732 cm^3
• Polarizability: 42.174847 Å^3
• Polar Surface Area: 57.15 Å^2
• Rotatable Bonds: 22
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: >110 °C; >230 °F
• Density: 0.997 g/mL at 25 °C
• Refractive Index: n20/D 1.475

Safety Information

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

Product Information

• Purity: 95%
• Linear Formula: HS(CH2)11(OCH2CH2)4OH

DETAILS

Sigma Aldrich - 674508

Packaging
250 mg in glass bottle