1,4-dihydroxy-9,10-dioxo-9,10-dihydroanthracene-2-sulfonic acid

• ChemBase ID: 798722
• Molecular Formular: C14H8O7S
• Molecular Mass: 320.27412
• Monoisotopic Mass: 319.9990736
• SMILES: c1(c(cc(c2C(=O)c3ccccc3C(=O)c12)O)S(=O)(=O)O)O
• Canonical SMILES: Oc1cc(c(c2c1C(=O)c1ccccc1C2=O)O)S(=O)(=O)O
• InChI: InChI=1S/C14H8O7S/c15-8-5-9(22(19,20)21)14(18)11-10(8)12(16)6-3-1-2-4-7(6)13(11)17/h1-5,15,18H,(H,19,20,21)
• InChIKey: CCQSBGJULPBARL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,4-dihydroxy-9,10-dioxo-9,10-dihydroanthracene-2-sulfonic acid
• IUPAC Traditional name: 1,4-dihydroxy-9,10-dioxoanthracene-2-sulfonic acid
• Synonyms: 1,4-dihydroxyanthraquinone-2-sulfonic acid

Database IDs

• CAS Number: 145-48-2

CALCULATED PROPERTIES

• Acid pKa: -2.8006432
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): 1.0654879
• LogD (pH = 7.4): 1.0211568
• Log P: 3.4424822
• Molar Refractivity: 75.7353 cm^3
• Polarizability: 29.253542 Å^3
• Polar Surface Area: 128.97 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%