disodium 4-hydrogen arsonatobenzen-1-olate

• ChemBase ID: 109787
• Molecular Formular: C6H5AsNa2O4
• Molecular Mass: 262.00264
• Monoisotopic Mass: 261.9199182
• SMILES: [Na+].[Na+].O[As](=O)([O-])c1ccc([O-])cc1
• Canonical SMILES: [O-]c1ccc(cc1)[As](=O)(O)[O-].[Na+].[Na+]
• InChI: InChI=1S/C6H7AsO4.2Na/c8-6-3-1-5(2-4-6)7(9,10)11;;/h1-4,8H,(H2,9,10,11);;/q;2*+1/p-2
• InChIKey: ABUQRTKABBNNST-UHFFFAOYSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: disodium 4-hydrogen arsonatobenzen-1-olate
• IUPAC Traditional name: dipotassium 4-hydrogen arsonatobenzenolate
• Synonyms: p-HYDROXYPHENYLARSONIC ACID SODIUM SALT

Database IDs

• PubChem SID: 162106316
• PubChem CID: 459200

CALCULATED PROPERTIES

• Acid pKa: 3.6341486
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.0818051
• LogD (pH = 7.4): -1.6225027
• Log P: 0.644
• Molar Refractivity: 43.4559 cm^3
• Polarizability: 16.207636 Å^3
• Polar Surface Area: 83.42 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05212583

MP Biomedicals Rare Chemical collection