2,5,8,11,14,17,20-heptaoxa-32-thiatetratriacontan-33-one

• ChemBase ID: 143551
• Molecular Formular: C26H52O8S
• Molecular Mass: 524.75128
• Monoisotopic Mass: 524.33828962
• SMILES: CC(=O)SCCCCCCCCCCCOCCOCCOCCOCCOCCOCCOC
• Canonical SMILES: COCCOCCOCCOCCOCCOCCOCCCCCCCCCCCSC(=O)C
• InChI: InChI=1S/C26H52O8S/c1-26(27)35-25-11-9-7-5-3-4-6-8-10-12-29-15-16-31-19-20-33-23-24-34-22-21-32-18-17-30-14-13-28-2/h3-25H2,1-2H3
• InChIKey: ZZUZZUPDJVKGND-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,5,8,11,14,17,20-heptaoxa-32-thiatetratriacontan-33-one
• IUPAC Traditional name: 2,5,8,11,14,17,20-heptaoxa-32-thiatetratriacontan-33-one
• Synonyms: (1-(Methylcarbonylthio)undec-11-yl)hexa(ethylene glycol)monomethyl ether; [11-(Methylcarbonylthio)undecyl]hexa(ethylene glycol) methyl ether

Database IDs

• MDL Number: MFCD18632588
• PubChem SID: 162237769
• PubChem CID: 71310979

CALCULATED PROPERTIES

• H Acceptors: 8
• H Donor: 0
• LogD (pH = 5.5): 3.9338744
• LogD (pH = 7.4): 3.9338744
• Log P: 3.9338744
• Molar Refractivity: 142.7792 cm^3
• Polarizability: 56.669956 Å^3
• Polar Surface Area: 81.68 Å^2
• Rotatable Bonds: 31
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Flash Point: >110 °C; >230 °F
• Density: 1.015 g/mL at 25 °C
• Refractive Index: n20/D 1.469

Safety Information

• German water hazard class: 3
• Storage Temperature: 2-8°C

Product Information

• Purity: 96%
• Empirical Formula (Hill Notation): C26H52O8S

DETAILS

Sigma Aldrich - 725560

Packaging
250 mg in glass bottle