sodium 5-amino-9,10-dioxo-9,10-dihydroanthracene-1-sulfonic acid

• ChemBase ID: 798624
• Molecular Formular: C14H9NNaO5S+
• Molecular Mass: 326.27973
• Monoisotopic Mass: 326.00991267
• SMILES: [Na+].c1(cccc2C(=O)c3c(cccc3C(=O)c12)S(=O)(=O)O)N
• Canonical SMILES: O=C1c2cccc(c2C(=O)c2c1c(ccc2)S(=O)(=O)O)N.[Na+]
• InChI: InChI=1S/C14H9NO5S.Na/c15-9-5-1-3-7-11(9)13(16)8-4-2-6-10(21(18,19)20)12(8)14(7)17;/h1-6H,15H2,(H,18,19,20);/q;+1
• InChIKey: KHYSIFCUAIDBRJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium 5-amino-9,10-dioxo-9,10-dihydroanthracene-1-sulfonic acid
• IUPAC Traditional name: sodium 5-amino-9,10-dioxoanthracene-1-sulfonic acid
• Synonyms: 1-aminoanthraquinone-5-sulfonic acid sodium salt

Database IDs

• CAS Number: 4095-82-3

CALCULATED PROPERTIES

• Acid pKa: -2.580511
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.45047146
• LogD (pH = 7.4): -0.4556456
• Log P: 1.6826439
• Molar Refractivity: 76.4739 cm^3
• Polarizability: 29.092657 Å^3
• Polar Surface Area: 114.53 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%