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

• ChemBase ID: 798634
• Molecular Formular: C14H7NNaO7S+
• Molecular Mass: 356.26265
• Monoisotopic Mass: 355.98409185
• SMILES: [Na+].c1(cccc2C(=O)c3c(cccc3C(=O)c12)S(=O)(=O)O)[N+](=O)[O-]
• Canonical SMILES: O=C1c2c(cccc2C(=O)c2c1cccc2S(=O)(=O)O)[N+](=O)[O-].[Na+]
• InChI: InChI=1S/C14H7NO7S.Na/c16-13-8-4-2-6-10(23(20,21)22)12(8)14(17)7-3-1-5-9(11(7)13)15(18)19;/h1-6H,(H,20,21,22);/q;+1
• InChIKey: GEZXJANJXJZRGZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 82-50-8

CALCULATED PROPERTIES

• Acid pKa: -2.8726125
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -0.33680138
• LogD (pH = 7.4): -0.3368018
• Log P: 2.039597
• Molar Refractivity: 78.094 cm^3
• Polarizability: 29.937033 Å^3
• Polar Surface Area: 131.65 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%