sodium 9,10-dibromoanthracene-2-sulfonate

• ChemBase ID: 166950
• Molecular Formular: C14H7Br2NaO3S
• Molecular Mass: 438.06635
• Monoisotopic Mass: 435.83803337
• SMILES: c1ccc2c(c1)c(c1c(c2Br)ccc(c1)S(=O)(=O)[O-])Br.[Na+]
• Canonical SMILES: Brc1c2cc(ccc2c(c2c1cccc2)Br)S(=O)(=O)[O-].[Na+]
• InChI: InChI=1S/C14H8Br2O3S.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: NTROERCWCLTJJW-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium 9,10-dibromoanthracene-2-sulfonate
• IUPAC Traditional name: sodium 9,10-dibromoanthracene-2-sulfonate
• Synonyms: 9,10-Dibromo-2-anthracenesulfonic Acid Sodium Salt; Sodium 9,10-Dibromoanthracene-2-sulfonate; 9,10-Dibromoanthracene-2-sulfonic Acid Sodium Salt

Database IDs

• CAS Number: 87796-18-7
• PubChem SID: 162261083
• PubChem CID: 4200817

CALCULATED PROPERTIES

• Acid pKa: -2.2792733
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.2942142
• LogD (pH = 7.4): 2.2942126
• Log P: 4.6706114
• Molar Refractivity: 83.7048 cm^3
• Polarizability: 35.36592 Å^3
• Polar Surface Area: 57.2 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO
• Apperance: Pale Green Solid
• Melting Point: >250°C (dec.)

Safety Information

• Storage Condition: Amber Vial, -20°C Freezer