1-hydroxy-3,6,9-trioxa-21-thiatricosan-22-one

• ChemBase ID: 172123
• Molecular Formular: C19H38O5S
• Molecular Mass: 378.56702
• Monoisotopic Mass: 378.24399532
• SMILES: CC(=O)SCCCCCCCCCCCOCCOCCOCCO
• Canonical SMILES: OCCOCCOCCOCCCCCCCCCCCSC(=O)C
• InChI: InChI=1S/C19H38O5S/c1-19(21)25-18-10-8-6-4-2-3-5-7-9-12-22-14-16-24-17-15-23-13-11-20/h20H,2-18H2,1H3
• InChIKey: YDADHEIFTCDFFX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-hydroxy-3,6,9-trioxa-21-thiatricosan-22-one
• IUPAC Traditional name: 1-hydroxy-3,6,9-trioxa-21-thiatricosan-22-one
• Synonyms: [1-[(Methylcarbonyl)thio]undec-11-yl] triethylene Glycol; Ethanethioic Acid S-[11-[2-[2-(2-Hydroxyethoxy)ethoxy]ethoxy]undecyl] Ester; 22-Keto-21-thia-3,6,9-trioxatricosan-1-ol

Database IDs

• CAS Number: 130727-50-3
• PubChem SID: 164228033
• PubChem CID: 3522272

CALCULATED PROPERTIES

• Acid pKa: 15.121156
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.4316745
• LogD (pH = 7.4): 3.4316745
• Log P: 3.4316745
• Molar Refractivity: 104.8975 cm^3
• Polarizability: 41.604504 Å^3
• Polar Surface Area: 64.99 Å^2
• Rotatable Bonds: 21
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane; Ethyl Acetate; Methanol
• Apperance: Oil