2-(1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)-4-methanesulfonylbutanoic acid

• ChemBase ID: 250151
• Molecular Formular: C13H13NO6S
• Molecular Mass: 311.31042
• Monoisotopic Mass: 311.04635814
• SMILES: N1(C(=O)c2c(C1=O)cccc2)C(C(=O)O)CCS(=O)(=O)C
• Canonical SMILES: OC(=O)C(N1C(=O)c2c(C1=O)cccc2)CCS(=O)(=O)C
• InChI: InChI=1S/C13H13NO6S/c1-21(19,20)7-6-10(13(17)18)14-11(15)8-4-2-3-5-9(8)12(14)16/h2-5,10H,6-7H2,1H3,(H,17,18)
• InChIKey: LHFMZTWTJXSQGK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)-4-methanesulfonylbutanoic acid
• IUPAC Traditional name: 2-(1,3-dioxoisoindol-2-yl)-4-methanesulfonylbutanoic acid
• Synonyms: 2-(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)-4-(methylsulfonyl)butanoic acid

Database IDs

• MDL Number: MFCD00414851
• PubChem SID: 164306061
• PubChem CID: 604114

CALCULATED PROPERTIES

• Acid pKa: 2.9028282
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -3.2035747
• LogD (pH = 7.4): -4.1383605
• Log P: -0.65330905
• Molar Refractivity: 73.3878 cm^3
• Polarizability: 28.237843 Å^3
• Polar Surface Area: 108.82 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 200 - 202°C
• Hydrophobicity(logP): -0.782

Product Information

• Purity: 95%