sodium 4-hydroxy-3,5-diiodobenzene-1-sulfonate

• ChemBase ID: 170476
• Molecular Formular: C6H3I2NaO4S
• Molecular Mass: 447.94933
• Monoisotopic Mass: 447.77391986
• SMILES: c1(cc(cc(c1O)I)S(=O)(=O)[O-])I.[Na+]
• Canonical SMILES: Oc1c(I)cc(cc1I)S(=O)(=O)[O-].[Na+]
• InChI: InChI=1S/C6H4I2O4S.Na/c7-4-1-3(13(10,11)12)2-5(8)6(4)9;/h1-2,9H,(H,10,11,12);/q;+1/p-1
• InChIKey: OOYFHBACQBVLGC-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium 4-hydroxy-3,5-diiodobenzene-1-sulfonate
• IUPAC Traditional name: sodium 4-hydroxy-3,5-diiodobenzenesulfonate
• Synonyms: Sozoiodole Sodium Hydrate; Sozoiodolic Acid Sodium Salt Hydrate; Sodium Sozoiodolate Hydrate; Sozoiodolsodium Hydrate; 4-Hydroxy-3,5-diiodobenzenesufonic Acid Sodium Salt Hydrate, >95%

Database IDs

• PubChem SID: 164226386
• PubChem CID: 23680277

CALCULATED PROPERTIES

• Acid pKa: -3.009612
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.30422553
• LogD (pH = 7.4): -0.4468627
• Log P: 2.708476
• Molar Refractivity: 64.2647 cm^3
• Polarizability: 26.56468 Å^3
• Polar Surface Area: 77.43 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO; Methanol; Water
• Apperance: White Solid
• Melting Point: >300°C (dec.)

Safety Information

• Storage Condition: -20°C Freezer

DETAILS

Toronto Research Chemicals - H941425

A diagnostic aid.

REFERENCES

• Hilp, M., et al.: J. Anal. Chem., 360, 184 (1998)