potassium 4-hydroxynaphthalen-1-yl sulfate

• ChemBase ID: 176844
• Molecular Formular: C10H7KO5S
• Molecular Mass: 278.32288
• Monoisotopic Mass: 277.965126
• SMILES: c1ccc2c(c1)c(ccc2OS(=O)(=O)[O-])O.[K+]
• Canonical SMILES: Oc1ccc(c2c1cccc2)OS(=O)(=O)[O-].[K+]
• InChI: InChI=1S/C10H8O5S.K/c11-9-5-6-10(15-16(12,13)14)8-4-2-1-3-7(8)9;/h1-6,11H,(H,12,13,14);/q;+1/p-1
• InChIKey: BHGORACDAWGRSQ-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: potassium 4-hydroxynaphthalen-1-yl sulfate
• IUPAC Traditional name: potassium 4-hydroxynaphthalen-1-yl sulfate
• Synonyms: 1,4-Naphthalenediol Monohydrogen Sulfate Monopotassium Salt; Potassium 1-Hydroxy-4-naphthol Sulfate

Database IDs

• CAS Number: 95648-10-5
• PubChem SID: 164232754
• PubChem CID: 23722419

CALCULATED PROPERTIES

• Acid pKa: -1.9318247
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.49621823
• LogD (pH = 7.4): -0.50413465
• Log P: 1.8802786
• Molar Refractivity: 55.3401 cm^3
• Polarizability: 23.6391 Å^3
• Polar Surface Area: 86.66 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dimethyl Sulfoxide
• Apperance: Pale-Brown Solid
• Melting Point: >160°C (dec)