1-hydroxy-3,6,9,12,15,18-hexaoxa-30-thiadotriacontan-31-one

• ChemBase ID: 140543
• Molecular Formular: C25H50O8S
• Molecular Mass: 510.7247
• Monoisotopic Mass: 510.32263956
• SMILES: CC(=O)SCCCCCCCCCCCOCCOCCOCCOCCOCCOCCO
• Canonical SMILES: OCCOCCOCCOCCOCCOCCOCCCCCCCCCCCSC(=O)C
• InChI: InChI=1S/C25H50O8S/c1-25(27)34-24-10-8-6-4-2-3-5-7-9-12-28-14-16-30-18-20-32-22-23-33-21-19-31-17-15-29-13-11-26/h26H,2-24H2,1H3
• InChIKey: YQZGQQAPWBBCSS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-hydroxy-3,6,9,12,15,18-hexaoxa-30-thiadotriacontan-31-one
• IUPAC Traditional name: 1-hydroxy-3,6,9,12,15,18-hexaoxa-30-thiadotriacontan-31-one
• Synonyms: Hexa(ethylene glycol)mono-11-(acetylthio)undecyl ether; 六(乙二醇)单-11-(乙酰巯基)十一烷基醚

Database IDs

• CAS Number: 130727-53-6
• MDL Number: MFCD09265090
• PubChem SID: 162234787; 24885304
• PubChem CID: 16218300

CALCULATED PROPERTIES

• Acid pKa: 15.121156
• H Acceptors: 8
• H Donor: 1
• LogD (pH = 5.5): 3.290748
• LogD (pH = 7.4): 3.290748
• Log P: 3.290748
• Molar Refractivity: 138.028 cm^3
• Polarizability: 54.763344 Å^3
• Polar Surface Area: 92.68 Å^2
• Rotatable Bonds: 30
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Density: 1.0474 g/mL at 25 °C
• Refractive Index: n20/D 1.4782

Safety Information

• German water hazard class: 3
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319
• GHS Precautionary statements: P305 + P351 + P338
• Storage Temperature: -20°C

Product Information

• Purity: 95%
• Empirical Formula (Hill Notation): C25H50O8S

DETAILS

Sigma Aldrich - 675849

Packaging
250 mg in glass bottle