2-(thiophen-2-yl)ethyl 4-methylbenzene-1-sulfonate

• ChemBase ID: 178551
• Molecular Formular: C13H14O3S2
• Molecular Mass: 282.37846
• Monoisotopic Mass: 282.03843631
• SMILES: c1ccc(s1)CCOS(=O)(=O)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)S(=O)(=O)OCCc1cccs1
• InChI: InChI=1S/C13H14O3S2/c1-11-4-6-13(7-5-11)18(14,15)16-9-8-12-3-2-10-17-12/h2-7,10H,8-9H2,1H3
• InChIKey: HLPRKWVEMYDPAU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(thiophen-2-yl)ethyl 4-methylbenzene-1-sulfonate
• IUPAC Traditional name: 2-(thiophen-2-yl)ethyl 4-methylbenzenesulfonate
• Synonyms: 2-Thiopheneethanol 2-(4-Methylbenzenesulfonate); 2-(2-Thienyl)ethyl Toluene-p-sulfonate; 2-(2-Thienyl)ethyl Tosylate; 2-(2-Thiophene)ethanol Tosylate; 2-(Thien-2-yl)ethyl 4-Methylbenzenesulfonate; 2-Thiophene Ethanol Tosylate; 2-Thiopheneethanol p-Toluenesulfonate; 2-Thiopheneethanol Tosylate

Database IDs

• CAS Number: 40412-06-4
• PubChem SID: 164234461
• PubChem CID: 3682034

CALCULATED PROPERTIES

• Molar Refractivity: 72.5719 cm^3
• Polarizability: 28.863243 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.9715502
• LogD (pH = 7.4): 3.9715502
• Log P: 3.9715502

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane
• Apperance: Off-White Solid

DETAILS

Toronto Research Chemicals - T344860

Intermediate in the preparation of Rotigotine

REFERENCES

• Janssens, F., et al.: J. Med. Chem., 29, 2290 (1986)