3-(methanesulfonyloxy)-2-[(3-methoxyphenyl)methyl]propyl acetate

• ChemBase ID: 173112
• Molecular Formular: C14H20O6S
• Molecular Mass: 316.37
• Monoisotopic Mass: 316.09805936
• SMILES: c1cc(cc(c1)CC(COC(=O)C)COS(=O)(=O)C)OC
• Canonical SMILES: COc1cccc(c1)CC(COS(=O)(=O)C)COC(=O)C
• InChI: InChI=1S/C14H20O6S/c1-11(15)19-9-13(10-20-21(3,16)17)7-12-5-4-6-14(8-12)18-2/h4-6,8,13H,7,9-10H2,1-3H3
• InChIKey: VSELZINKLPTOLR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(methanesulfonyloxy)-2-[(3-methoxyphenyl)methyl]propyl acetate
• IUPAC Traditional name: 3-(methanesulfonyloxy)-2-[(3-methoxyphenyl)methyl]propyl acetate
• Synonyms: 2-[(3-Methoxyphenyl)methyl]-1,3-propanediol Acetate 3-Methanesulfonate; 2-[(3-Methoxyphenyl)methyl]-1,3-propanediol 1-Acetate 3-Methanesulfonate

Database IDs

• PubChem SID: 164229022
• PubChem CID: 71750138

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.1285952
• LogD (pH = 7.4): 1.1285952
• Log P: 1.1285952
• Molar Refractivity: 76.8986 cm^3
• Polarizability: 31.444645 Å^3
• Polar Surface Area: 78.9 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dichloromethane; Ethyl Acetate; Methanol

DETAILS

Toronto Research Chemicals - M265950

Intermediate in the preparation of rac Enterolactone (E558950).