sodium 9,10-dioxo-9,10-dihydroanthracene-2-sulfonate

• ChemBase ID: 129500
• Molecular Formular: C14H7NaO5S
• Molecular Mass: 310.25715
• Monoisotopic Mass: 309.99118861
• SMILES: O=C1c2c(ccc(S(=O)(=O)[O-])c2)C(=O)c2ccccc12.[Na+]
• Canonical SMILES: O=C1c2cc(ccc2C(=O)c2c1cccc2)S(=O)(=O)[O-].[Na+]
• InChI: InChI=1S/C14H8O5S.Na/c15-13-9-3-1-2-4-10(9)14(16)12-7-8(20(17,18)19)5-6-11(12)13;/h1-7H,(H,17,18,19);/q;+1/p-1
• InChIKey: GGCZERPQGJTIQP-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium 9,10-dioxo-9,10-dihydroanthracene-2-sulfonate
• IUPAC Traditional name: sodium 9,10-dioxoanthracene-2-sulfonate
• Synonyms: Sodium 2-anthrachinonesulphonate; 2-Anthraquinone sodium sulfonate; Silver salt; Sodium 2-anthraquinonesulfonate; sodium anthraquinone-2-sulfonate

Database IDs

• CAS Number: 131-08-8
• PubChem SID: 162223793
• PubChem CID: 8551; 23661981
• Wikipedia Title: Sodium_2-anthraquinonesulfonate

CALCULATED PROPERTIES

• Acid pKa: -2.6104927
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.2767852
• LogD (pH = 7.4): -0.276786
• Log P: 2.0996127
• Molar Refractivity: 70.6518 cm^3
• Polarizability: 27.836218 Å^3
• Polar Surface Area: 91.34 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%