2-(1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)ethyl methanesulfonate

• ChemBase ID: 265251
• Molecular Formular: C11H11NO5S
• Molecular Mass: 269.27374
• Monoisotopic Mass: 269.03579346
• SMILES: N1(C(=O)c2c(C1=O)cccc2)CCOS(=O)(=O)C
• Canonical SMILES: O=C1N(CCOS(=O)(=O)C)C(=O)c2c1cccc2
• InChI: InChI=1S/C11H11NO5S/c1-18(15,16)17-7-6-12-10(13)8-4-2-3-5-9(8)11(12)14/h2-5H,6-7H2,1H3
• InChIKey: HPLFXWOGOZXMAA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)ethyl methanesulfonate
• IUPAC Traditional name: 2-(1,3-dioxoisoindol-2-yl)ethyl methanesulfonate
• Synonyms: 2-(1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)ethyl methanesulfonate

Database IDs

• MDL Number: MFCD06434694
• PubChem SID: 164321161
• PubChem CID: 18625862

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.16316131
• LogD (pH = 7.4): 0.16316131
• Log P: 0.16316131
• Molar Refractivity: 63.2563 cm^3
• Polarizability: 24.682152 Å^3
• Polar Surface Area: 80.75 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 140 - 142°C
• Hydrophobicity(logP): 1.069

Product Information

• Purity: 95%