2,3-dioxo-2,3-dihydro-1H-indole-5-sulfonic acid hydrate sodium

• ChemBase ID: 171955
• Molecular Formular: C8H7NNaO6S
• Molecular Mass: 268.19905
• Monoisotopic Mass: 267.98917723
• SMILES: [Na].O.c1(ccc2c(c1)C(=O)C(=O)N2)S(=O)(=O)O
• Canonical SMILES: O=C1Nc2c(C1=O)cc(cc2)S(=O)(=O)O.O.[Na]
• InChI: InChI=1S/C8H5NO5S.Na.H2O/c10-7-5-3-4(15(12,13)14)1-2-6(5)9-8(7)11;;/h1-3H,(H,9,10,11)(H,12,13,14);;1H2
• InChIKey: WAUXWZMADYBVQQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3-dioxo-2,3-dihydro-1H-indole-5-sulfonic acid hydrate sodium
• IUPAC Traditional name: 2,3-dioxo-1H-indole-5-sulfonic acid hydrate sodium
• Synonyms: 5-Sulfoisatin Sodium Salt Monohydrate; 2,3-Dihydro-2,3-dioxo-1H-indole-5-sulfonic Acid Sodium Salt Hydrate; Isatin-5-sulfonic Acid Monosodium Salt Monohydrate

Database IDs

• CAS Number: 303137-11-3
• PubChem SID: 164227865
• PubChem CID: 71749626

CALCULATED PROPERTIES

• Acid pKa: -2.7267644
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.5941378
• LogD (pH = 7.4): -1.608752
• Log P: 0.78245026
• Molar Refractivity: 51.0975 cm^3
• Polarizability: 19.337791 Å^3
• Polar Surface Area: 100.54 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO
• Apperance: Dark Yellow Solid

DETAILS

Toronto Research Chemicals - I900650

Reagent used in the preparation of biologically active Isatin derivatives.

REFERENCES

• Podgornik, H., et al.: Enz. Microb. Technol., 29, 166 (2001)
• Hall, M., et al.: J. Med. Chem., 52, 3191 (2001)