potassium 4-(oxiran-2-ylmethoxy)naphthalen-1-yl sulfate

• ChemBase ID: 176843
• Molecular Formular: C13H11KO6S
• Molecular Mass: 334.38614
• Monoisotopic Mass: 333.99134075
• SMILES: c1ccc2c(c1)c(ccc2OS(=O)(=O)[O-])OCC1CO1.[K+]
• Canonical SMILES: [O-]S(=O)(=O)Oc1ccc(c2c1cccc2)OCC1CO1.[K+]
• InChI: InChI=1S/C13H12O6S.K/c14-20(15,16)19-13-6-5-12(18-8-9-7-17-9)10-3-1-2-4-11(10)13;/h1-6,9H,7-8H2,(H,14,15,16);/q;+1/p-1
• InChIKey: LVGYRTFSCZALCX-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: potassium 4-(oxiran-2-ylmethoxy)naphthalen-1-yl sulfate
• IUPAC Traditional name: potassium 4-(oxiran-2-ylmethoxy)naphthalen-1-yl sulfate
• Synonyms: 4-(Oxiranylmethoxy)-1-naphthalenol Hydrogen Sulfate Potassium Salt; Potassium 1-(2,3-Epoxypropoxy)-4-naphthol Sulfate

Database IDs

• CAS Number: 95648-12-7
• PubChem SID: 164232753
• PubChem CID: 23722420

CALCULATED PROPERTIES

• Acid pKa: -1.9194565
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.50895566
• LogD (pH = 7.4): -0.5089595
• Log P: 1.8674393
• Molar Refractivity: 68.5671 cm^3
• Polarizability: 29.215042 Å^3
• Polar Surface Area: 88.19 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dimethyl Sulfoxide
• Apperance: Pale-Tan Solid