4-(methylsulfanyl)-2-(4,5,6,7-tetrachloro-1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)butanoic acid

• ChemBase ID: 71521
• Molecular Formular: C13H9Cl4NO4S
• Molecular Mass: 417.09186
• Monoisotopic Mass: 414.90063949
• SMILES: CSCCC(C(=O)O)N1C(=O)c2c(C1=O)c(c(c(c2Cl)Cl)Cl)Cl
• Canonical SMILES: CSCCC(N1C(=O)c2c(C1=O)c(Cl)c(c(c2Cl)Cl)Cl)C(=O)O
• InChI: InChI=1S/C13H9Cl4NO4S/c1-23-3-2-4(13(21)22)18-11(19)5-6(12(18)20)8(15)10(17)9(16)7(5)14/h4H,2-3H2,1H3,(H,21,22)
• InChIKey: DWBLWBFMFMFTDT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(methylsulfanyl)-2-(4,5,6,7-tetrachloro-1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)butanoic acid
• IUPAC Traditional name: 4-(methylsulfanyl)-2-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)butanoic acid
• Synonyms: 4-(Methylthio)-2-(4,5,6,7-tetrachloro-1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)butanoic acid

Database IDs

• PubChem SID: 162103625
• PubChem CID: 2925542

CALCULATED PROPERTIES

• Acid pKa: 2.7846897
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.3772899
• LogD (pH = 7.4): 0.5362289
• Log P: 4.0314536
• Molar Refractivity: 91.0979 cm^3
• Polarizability: 34.964977 Å^3
• Polar Surface Area: 74.68 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT