sodium 8-oxatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-sulfonate

• ChemBase ID: 302335
• Molecular Formular: C12H7NaO4S
• Molecular Mass: 270.23635
• Monoisotopic Mass: 269.99627399
• SMILES: c1ccc2c(c1)c1cc(ccc1o2)S(=O)(=O)[O-].[Na+]
• Canonical SMILES: [O-]S(=O)(=O)c1ccc2c(c1)c1ccccc1o2.[Na+]
• InChI: InChI=1S/C12H8O4S.Na/c13-17(14,15)8-5-6-12-10(7-8)9-3-1-2-4-11(9)16-12;/h1-7H,(H,13,14,15);/q;+1/p-1
• InChIKey: MITIQPHWKOQOAR-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium 8-oxatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),3,5,10,12-hexaene-4-sulfonate
• IUPAC Traditional name: sodium 8-oxatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),3,5,10,12-hexaene-4-sulfonate
• Synonyms: 2-Dibenzofuransulfonic acid sodium salt hydrate; Sodium 2-dibenzofuransulfonate hydrate; 水合2-二苯并呋喃磺酸钠

Database IDs

• CAS Number: 94600-19-8
• MDL Number: MFCD08061352
• Beilstein Number: 3795215

CALCULATED PROPERTIES

• Acid pKa: -1.7590512
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.044240586
• LogD (pH = 7.4): -0.044244923
• Log P: 0.5731416
• Molar Refractivity: 60.7276 cm^3
• Polarizability: 26.699917 Å^3
• Polar Surface Area: 70.34 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: >300°C

Safety Information

• TSCA Listed: 否

Product Information

• Purity: 98+%