sodium 2-hydroxy-3,5-diiodobenzoate

• ChemBase ID: 266997
• Molecular Formular: C7H3I2NaO3
• Molecular Mass: 411.89563
• Monoisotopic Mass: 411.80693424
• SMILES: c1(c(c(cc(c1)I)I)O)C(=O)[O-].[Na+]
• Canonical SMILES: Ic1cc(I)c(c(c1)C(=O)[O-])O.[Na+]
• InChI: InChI=1S/C7H4I2O3.Na/c8-3-1-4(7(11)12)6(10)5(9)2-3;/h1-2,10H,(H,11,12);/q;+1/p-1
• InChIKey: PBMNRTLTNHTZRR-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium 2-hydroxy-3,5-diiodobenzoate
• IUPAC Traditional name: sodium 2-hydroxy-3,5-diiodobenzoate
• Synonyms: sodium 2-hydroxy-3,5-diiodobenzoate

Database IDs

• MDL Number: MFCD00242902
• PubChem SID: 164322907
• PubChem CID: 23664974

CALCULATED PROPERTIES

• Acid pKa: 2.5074565
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.9529121
• LogD (pH = 7.4): 0.32389992
• Log P: 3.8351524
• Molar Refractivity: 72.8572 cm^3
• Polarizability: 24.169355 Å^3
• Polar Surface Area: 60.36 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.485

Product Information

• Purity: 95%