2-(3-hydroxy-2,3-dihydro-1-benzofuran-5-yl)ethyl methanesulfonate

• ChemBase ID: 170527
• Molecular Formular: C11H14O5S
• Molecular Mass: 258.29086
• Monoisotopic Mass: 258.05619455
• SMILES: c1c(cc2c(c1)OCC2O)CCOS(=O)(=O)C
• Canonical SMILES: OC1COc2c1cc(CCOS(=O)(=O)C)cc2
• InChI: InChI=1S/C11H14O5S/c1-17(13,14)16-5-4-8-2-3-11-9(6-8)10(12)7-15-11/h2-3,6,10,12H,4-5,7H2,1H3
• InChIKey: YWOHLNWDXGDECA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-hydroxy-2,3-dihydro-1-benzofuran-5-yl)ethyl methanesulfonate
• IUPAC Traditional name: 2-(3-hydroxy-2,3-dihydro-1-benzofuran-5-yl)ethyl methanesulfonate
• Synonyms: 1-Hydroxy-5-ethylmethanesulfonate-2,3-dihydro-1-benzofuran; 1-Hydroxy-5-ethylmethanesulfonate Benzodihydrofuran; 1-Hydroxy-5-ethylmethanesulfonate Cumaran

Database IDs

• PubChem SID: 164226437
• PubChem CID: 71749014

CALCULATED PROPERTIES

• Acid pKa: 13.416859
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.39394256
• LogD (pH = 7.4): 0.39394215
• Log P: 0.39394256
• Molar Refractivity: 61.3617 cm^3
• Polarizability: 25.044767 Å^3
• Polar Surface Area: 72.83 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dichloromethane; Ethyl Acetate; Methanol