potassium 2-hydroxy-1-(4-hydroxy-3-methoxyphenyl)(2H5)propane-2-sulfonate

• ChemBase ID: 167832
• Molecular Formular: C10H13KO6S
• Molecular Mass: 300.36992
• Monoisotopic Mass: 300.00699082
• SMILES: c1(c(ccc(c1)CC(O)(S(=O)(=O)[O-])C)O)OC.[K+]
• Canonical SMILES: COc1cc(ccc1O)CC(S(=O)(=O)[O-])(O)C.[K+]
• InChI: InChI=1S/C10H14O6S.K/c1-10(12,17(13,14)15)6-7-3-4-8(11)9(5-7)16-2;/h3-5,11-12H,6H2,1-2H3,(H,13,14,15);/q;+1/p-1
• InChIKey: UHFQRRDSERATAD-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: potassium 2-hydroxy-1-(4-hydroxy-3-methoxyphenyl)(^2H₅)propane-2-sulfonate
• IUPAC Traditional name: potassium 2-hydroxy-1-(4-hydroxy-3-methoxyphenyl)(^2H₅)propane-2-sulfonate
• Synonyms: α,4-Dihydroxy-3-methoxy-α-methyl-benzeneethanesulfonic Acid Monopotassium Salt-d5; α,4-Dihydroxy-3-methoxy-α-methyl-benzeneethanesulfonic Acid Potassium Salt-d5

Database IDs

• PubChem SID: 162261965
• PubChem CID: 71316252

CALCULATED PROPERTIES

• Acid pKa: -1.3498358
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.6731707
• LogD (pH = 7.4): -1.6744063
• Log P: 0.7032291
• Molar Refractivity: 59.755 cm^3
• Polarizability: 24.250916 Å^3
• Polar Surface Area: 106.89 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dimethyl Sulfoxide
• Apperance: Off-white Solid

DETAILS

Toronto Research Chemicals - D453157

A labelled intermediate in the preparation of DOPA-decarboxylase inhibitors.