sulfo 2-(6-methoxynaphthalen-2-yl)acetate

• ChemBase ID: 165806
• Molecular Formular: C13H12O6S
• Molecular Mass: 296.29578
• Monoisotopic Mass: 296.0354591
• SMILES: c1cc(cc2c1cc(cc2)CC(=O)OS(=O)(=O)O)OC
• Canonical SMILES: COc1ccc2c(c1)ccc(c2)CC(=O)OS(=O)(=O)O
• InChI: InChI=1S/C13H12O6S/c1-18-12-5-4-10-6-9(2-3-11(10)8-12)7-13(14)19-20(15,16)17/h2-6,8H,7H2,1H3,(H,15,16,17)
• InChIKey: GOGMUYHLFAZNCI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: sulfo 2-(6-methoxynaphthalen-2-yl)acetate
• IUPAC Traditional name: sulfo 2-(6-methoxynaphthalen-2-yl)acetate
• Synonyms: Demethyl Naproxen Sulfate

Database IDs

• CAS Number: 1246819-61-3
• PubChem SID: 162259939
• PubChem CID: 71315405

CALCULATED PROPERTIES

• Acid pKa: -1.8046812
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.40890744
• LogD (pH = 7.4): -0.40891248
• Log P: 1.9674863
• Molar Refractivity: 70.5576 cm^3
• Polarizability: 29.44384 Å^3
• Polar Surface Area: 89.9 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - D231230

A metabolite of Nabumetone (N200500).