3-(methylsulfanyl)propyl 4-methylbenzene-1-sulfonate

• ChemBase ID: 174365
• Molecular Formular: C11H16O3S2
• Molecular Mass: 260.37294
• Monoisotopic Mass: 260.05408637
• SMILES: O(CCCSC)S(=O)(=O)c1ccc(cc1)C
• Canonical SMILES: CSCCCOS(=O)(=O)c1ccc(cc1)C
• InChI: InChI=1S/C11H16O3S2/c1-10-4-6-11(7-5-10)16(12,13)14-8-3-9-15-2/h4-7H,3,8-9H2,1-2H3
• InChIKey: NPRIBQNSIOYOEG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(methylsulfanyl)propyl 4-methylbenzene-1-sulfonate
• IUPAC Traditional name: 3-(methylsulfanyl)propyl 4-methylbenzenesulfonate
• Synonyms: 3-(Methylthio)-1-propanol 1-(4-Methylbenzenesulfonate); 3-(Methylthio)propyl 4-Methylbenzenesulfonate; 3-(Methylthio)propyl Tosylate; 3-(Methylthio)-1-(tosyloxy)propane

Database IDs

• CAS Number: 187722-18-5
• PubChem SID: 164230275
• PubChem CID: 15310998

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.053771
• LogD (pH = 7.4): 3.053771
• Log P: 3.053771
• Molar Refractivity: 68.0413 cm^3
• Polarizability: 27.350405 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane; Ethyl Acetate
• Apperance: White Solid

REFERENCES

• Briscoe, C., et al.: J. Biol. Chem., 278, 11303 (2003)
• Maedler, K., et al.: Clin. Endocrinol. Metab., 90, 501 (2003)