2-(thiophen-2-yl)ethyl methanesulfonate

• ChemBase ID: 178550
• Molecular Formular: C7H10O3S2
• Molecular Mass: 206.2825
• Monoisotopic Mass: 206.00713618
• SMILES: c1ccc(s1)CCOS(=O)(=O)C
• Canonical SMILES: CS(=O)(=O)OCCc1cccs1
• InChI: InChI=1S/C7H10O3S2/c1-12(8,9)10-5-4-7-3-2-6-11-7/h2-3,6H,4-5H2,1H3
• InChIKey: VUMFRFIVUQTAPJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(thiophen-2-yl)ethyl methanesulfonate
• IUPAC Traditional name: 2-(thiophen-2-yl)ethyl methanesulfonate
• Synonyms: 2-(2-Thienyl)ethyl Mesylate; 2-(Thien-2-yl)ethyl Methanesulfonate; 2-Thiopheneethanol Methanesulfonate

Database IDs

• CAS Number: 61380-07-2
• PubChem SID: 164234460
• PubChem CID: 3047723

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.3436029
• LogD (pH = 7.4): 1.3436029
• Log P: 1.3436029
• Molar Refractivity: 47.3817 cm^3
• Polarizability: 19.461597 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane
• Apperance: Orange Liquid

DETAILS

Toronto Research Chemicals - T344840

An intermediate in the preparation of Sufentanil

REFERENCES

• Nishimoto, A., et al.: Chem. Pharm. Bull., 49, 1120 (2001)
• Nersesian, D., et al.: Bioorg. Med. Chem. Lett., 18, 355 (2001)