sodium 2-hydroxy-6,7-dimethoxy-1,2,3,4-tetrahydronaphthalene-2-sulfonate

• ChemBase ID: 797828
• Molecular Formular: C12H15NaO6S
• Molecular Mass: 310.29867
• Monoisotopic Mass: 310.04870348
• SMILES: c1(cc2c(cc1OC)CCC(C2)(S(=O)(=O)[O-])O)OC.[Na+]
• Canonical SMILES: COc1cc2CC(O)(CCc2cc1OC)S(=O)(=O)[O-].[Na+]
• InChI: InChI=1S/C12H16O6S.Na/c1-17-10-5-8-3-4-12(13,19(14,15)16)7-9(8)6-11(10)18-2;/h5-6,13H,3-4,7H2,1-2H3,(H,14,15,16);/q;+1/p-1
• InChIKey: FZOUTLMGGIKSHC-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium 2-hydroxy-6,7-dimethoxy-1,2,3,4-tetrahydronaphthalene-2-sulfonate
• IUPAC Traditional name: sodium 2-hydroxy-6,7-dimethoxy-3,4-dihydro-1H-naphthalene-2-sulfonate
• Synonyms: Sodium 2-hydroxy-6,7-dimethoxy-1,2,3,4-tetrahydro-naphthalene-2-sulfonate

CALCULATED PROPERTIES

• Acid pKa: -1.3054546
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.2852596
• LogD (pH = 7.4): -1.285281
• Log P: 1.0911231
• Molar Refractivity: 67.3441 cm^3
• Polarizability: 27.24983 Å^3
• Polar Surface Area: 95.89 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%