1,3-dioxo-2-(4-sulfanylphenyl)-2,3-dihydro-1H-isoindole-5-carboxylic acid

• ChemBase ID: 311357
• Molecular Formular: C15H9NO4S
• Molecular Mass: 299.30126
• Monoisotopic Mass: 299.02522877
• SMILES: N1(C(=O)c2c(C1=O)ccc(c2)C(=O)O)c1ccc(S)cc1
• Canonical SMILES: Sc1ccc(cc1)N1C(=O)c2c(C1=O)cc(cc2)C(=O)O
• InChI: InChI=1S/C15H9NO4S/c17-13-11-6-1-8(15(19)20)7-12(11)14(18)16(13)9-2-4-10(21)5-3-9/h1-7,21H,(H,19,20)
• InChIKey: NUXCZVSGXYONCO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-dioxo-2-(4-sulfanylphenyl)-2,3-dihydro-1H-isoindole-5-carboxylic acid
• IUPAC Traditional name: 1,3-dioxo-2-(4-sulfanylphenyl)isoindole-5-carboxylic acid
• Synonyms: 2-(4-mercaptophenyl)-1,3-dioxoisoindoline-5-carboxylic acid

Database IDs

• CAS Number: 332129-06-3
• MDL Number: MFCD01604600

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.09276212
• LogD (pH = 7.4): -2.2914562
• Log P: 2.3258476
• Molar Refractivity: 79.2551 cm^3
• Polarizability: 29.495329 Å^3
• Polar Surface Area: 74.68 Å^2