sodium (2E)-2-(N-hydroxyimino)-2-(2-hydroxyphenyl)ethane-1-sulfonate

• ChemBase ID: 177813
• Molecular Formular: C8H8NNaO5S
• Molecular Mass: 253.20759
• Monoisotopic Mass: 253.00208764
• SMILES: c1cccc(c1/C(=N\O)/CS(=O)(=O)[O-])O.[Na+]
• Canonical SMILES: O/N=C(\c1ccccc1O)/CS(=O)(=O)[O-].[Na+]
• InChI: InChI=1S/C8H9NO5S.Na/c10-8-4-2-1-3-6(8)7(9-11)5-15(12,13)14;/h1-4,10-11H,5H2,(H,12,13,14);/q;+1/p-1/b9-7-
• InChIKey: YFCPYKJLURCBJV-VILQZVERSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium (2E)-2-(N-hydroxyimino)-2-(2-hydroxyphenyl)ethane-1-sulfonate
• IUPAC Traditional name: sodium (2E)-2-(N-hydroxyimino)-2-(2-hydroxyphenyl)ethanesulfonate
• Synonyms: 2-(Hydroxyamino)-2-(6-oxo-2,4-cyclohexadien-1-ylidene)ethanesulfonic Acid Sodium Salt; Sodium 2'-Hydroxyacetophenone Oxime-2-sulphinate

Database IDs

• CAS Number: 1024789-05-6
• PubChem SID: 164233723
• PubChem CID: 45040411

CALCULATED PROPERTIES

• Acid pKa: -1.7291977
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.9435874
• LogD (pH = 7.4): -2.0559723
• Log P: -0.96289974
• Molar Refractivity: 51.4855 cm^3
• Polarizability: 20.689102 Å^3
• Polar Surface Area: 110.02 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO; Methanol; Water
• Apperance: Yellow Solid

Safety Information

• Storage Warning: Store in Freezer