9,10-dibromoanthracene-2-sulfonic acid

• ChemBase ID: 166951
• Molecular Formular: C14H8Br2O3S
• Molecular Mass: 416.08452
• Monoisotopic Mass: 413.85608912
• SMILES: c1cccc2c1c(c1c(c2Br)ccc(c1)S(=O)(=O)O)Br
• Canonical SMILES: Brc1c2cc(ccc2c(c2c1cccc2)Br)S(=O)(=O)O
• InChI: InChI=1S/C14H8Br2O3S/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)
• InChIKey: GKVAYKWWVFDEOJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9,10-dibromoanthracene-2-sulfonic acid
• IUPAC Traditional name: 9,10-dibromoanthracene-2-sulfonic acid
• Synonyms: 9,10-Dibromo-2-anthracenesulfonic Acid; 9,10-Dibromoanthracene-2-sulfonic Acid

Database IDs

• CAS Number: 70942-82-4
• PubChem SID: 162261084
• PubChem CID: 4200818

CALCULATED PROPERTIES

• Acid pKa: -2.2792733
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.2942142
• LogD (pH = 7.4): 2.2942126
• Log P: 4.6706114
• Molar Refractivity: 84.8265 cm^3
• Polarizability: 35.464066 Å^3
• Polar Surface Area: 54.37 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO; Methanol (Sparingly)
• Apperance: Yellow Solid
• Melting Point: >162°C (dec.)