2-[1-carboxy-2-(methylsulfanyl)ethyl]-1,3-dioxo-2,3-dihydro-1H-isoindole-5-carboxylic acid

• ChemBase ID: 228356
• Molecular Formular: C13H11NO6S
• Molecular Mass: 309.29454
• Monoisotopic Mass: 309.03070808
• SMILES: N1(C(=O)c2c(C1=O)ccc(c2)C(=O)O)C(C(=O)O)CSC
• Canonical SMILES: CSCC(N1C(=O)c2c(C1=O)ccc(c2)C(=O)O)C(=O)O
• InChI: InChI=1S/C13H11NO6S/c1-21-5-9(13(19)20)14-10(15)7-3-2-6(12(17)18)4-8(7)11(14)16/h2-4,9H,5H2,1H3,(H,17,18)(H,19,20)
• InChIKey: LZMFDCBSTQPYAA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[1-carboxy-2-(methylsulfanyl)ethyl]-1,3-dioxo-2,3-dihydro-1H-isoindole-5-carboxylic acid
• IUPAC Traditional name: 2-[1-carboxy-2-(methylsulfanyl)ethyl]-1,3-dioxoisoindole-5-carboxylic acid
• Synonyms: 2-(1-Carboxy-2-methylsulfanyl-ethyl)-1,3-dioxo-2,3-dihydro-1H-isoindole-5-carboxylic acid

Database IDs

• MDL Number: MFCD03653083
• PubChem SID: 164284266
• PubChem CID: 4992566

CALCULATED PROPERTIES

• Acid pKa: 2.7430832
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -3.5142226
• LogD (pH = 7.4): -5.796078
• Log P: 1.0569907
• Molar Refractivity: 74.4235 cm^3
• Polarizability: 27.628668 Å^3
• Polar Surface Area: 111.98 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.491

Product Information

• Purity: 95%