32-sulfanyl-3,6,9,12,15,18,21-heptaoxadotriacontanoic acid

• ChemBase ID: 172777
• Molecular Formular: C25H50O9S
• Molecular Mass: 526.7241
• Monoisotopic Mass: 526.31755418
• SMILES: SCCCCCCCCCCCOCCOCCOCCOCCOCCOCCOCC(=O)O
• Canonical SMILES: SCCCCCCCCCCCOCCOCCOCCOCCOCCOCCOCC(=O)O
• InChI: InChI=1S/C25H50O9S/c26-25(27)24-34-22-21-33-20-19-32-18-17-31-16-15-30-14-13-29-12-11-28-10-8-6-4-2-1-3-5-7-9-23-35/h35H,1-24H2,(H,26,27)
• InChIKey: XMVZGUSQWSVPNT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 32-sulfanyl-3,6,9,12,15,18,21-heptaoxadotriacontanoic acid
• IUPAC Traditional name: 32-sulfanyl-3,6,9,12,15,18,21-heptaoxadotriacontanoic acid
• Synonyms: 3,6,9,12,15,18,21-Heptaoxa-32-mercapto-dotriacontanoic Acid; 32-Mercapto-3,6,9,12,15,18,21-heptaoxadotriacontanoic Acid; [2-[2-[2-[2-[2-[2-[(11-Mercaptoundecyl)oxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetic Acid; 23-(9-Mercaptononyl)-3,6,9,12,15,18,21-heptaoxatricosanoic Acid

Database IDs

• CAS Number: 221222-49-7
• PubChem SID: 164228687
• PubChem CID: 29982930

CALCULATED PROPERTIES

• Acid pKa: 3.618135
• H Acceptors: 9
• H Donor: 2
• LogD (pH = 5.5): 1.6933817
• LogD (pH = 7.4): 0.23398827
• Log P: 3.5712502
• Molar Refractivity: 139.396 cm^3
• Polarizability: 55.26346 Å^3
• Polar Surface Area: 101.91 Å^2
• Rotatable Bonds: 31
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: Acetone; Chloroform; Dichloromethane; Methanol; Water
• Apperance: Light Yellow Oil

Safety Information

• Storage Condition: Refrigerator, Under Inert Atmosphere

DETAILS

Toronto Research Chemicals - M254250

Long chain alkanethiol suitable for self-assembly from solution onto gold surfaces. The control of surface functionality using these self-assembled monolayers (SAMs) makes the exploration of such interactions as protein recognition possible.

REFERENCES

• For examples see G.M. Whitesides et al.: J. Am. Chem. Soc., 1991, 113, 12-20 ; 1998, 120,6548-6555 and Anal. Chem. 1999, 71, 777-790