2,5,8,11-tetraoxa-23-thiapentacosan-24-one

• ChemBase ID: 143558
• Molecular Formular: C20H40O5S
• Molecular Mass: 392.5936
• Monoisotopic Mass: 392.25964538
• SMILES: CC(=O)SCCCCCCCCCCCOCCOCCOCCOC
• Canonical SMILES: COCCOCCOCCOCCCCCCCCCCCSC(=O)C
• InChI: InChI=1S/C20H40O5S/c1-20(21)26-19-11-9-7-5-3-4-6-8-10-12-23-15-16-25-18-17-24-14-13-22-2/h3-19H2,1-2H3
• InChIKey: JXIPMJZDYPBSOO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,5,8,11-tetraoxa-23-thiapentacosan-24-one
• IUPAC Traditional name: 2,5,8,11-tetraoxa-23-thiapentacosan-24-one
• Synonyms: [1-(Methylcarbonylthio)undec-11-yl]tri(ethylene glycol)monomethyl ether; [11-(Methylcarbonylthio)undecyl]tri(ethylene glycol) methyl ether

Database IDs

• MDL Number: MFCD18632589
• PubChem SID: 162237776
• PubChem CID: 60022900

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 4.074801
• LogD (pH = 7.4): 4.074801
• Log P: 4.074801
• Molar Refractivity: 109.6487 cm^3
• Polarizability: 43.51481 Å^3
• Polar Surface Area: 53.99 Å^2
• Rotatable Bonds: 22
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: >110 °C; >230 °F
• Density: 0.976 g/mL at 25 °C
• Refractive Index: n20/D 1.469

Safety Information

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

Product Information

• Purity: 96%
• Empirical Formula (Hill Notation): C20H40O5S

DETAILS

Sigma Aldrich - 725552

Packaging
250 mg in glass bottle