sodium 2,6-dibromo-4-[3-(3,5-dibromo-4-hydroxyphenyl)-1,1-dioxo-3H-2,1λ6-benzoxathiol-3-yl]benzen-1-olate

• ChemBase ID: 293147
• Molecular Formular: C19H9Br4NaO5S
• Molecular Mass: 691.94253
• Monoisotopic Mass: 687.68018667
• SMILES: [O-]c1c(Br)cc(C2(c3cc(Br)c(O)c(Br)c3)c3ccccc3S(=O)(=O)O2)cc1Br.[Na+]
• Canonical SMILES: Brc1cc(cc(c1[O-])Br)C1(OS(=O)(=O)c2c1cccc2)c1cc(Br)c(c(c1)Br)O.[Na+]
• InChI: InChI=1S/C19H10Br4O5S.Na/c20-12-5-9(6-13(21)17(12)24)19(10-7-14(22)18(25)15(23)8-10)11-3-1-2-4-16(11)29(26,27)28-19;/h1-8,24-25H;/q;+1/p-1
• InChIKey: QDVHDLHGPSKICA-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium 2,6-dibromo-4-[3-(3,5-dibromo-4-hydroxyphenyl)-1,1-dioxo-3H-2,1λ^6-benzoxathiol-3-yl]benzen-1-olate
• IUPAC Traditional name: sodium 2,6-dibromo-4-[3-(3,5-dibromo-4-hydroxyphenyl)-1,1-dioxo-2,1λ^6-benzoxathiol-3-yl]benzenolate
• Synonyms: Bromophenol blue sodium salt

Database IDs

• CAS Number: 34725-61-6
• MDL Number: MFCD00013793
• PubChem SID: 180678678
• PubChem CID: 71464062

CALCULATED PROPERTIES

• Acid pKa: 6.4071875
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 7.131941
• LogD (pH = 7.4): 5.671823
• Log P: 7.1837025
• Molar Refractivity: 135.1583 cm^3
• Polarizability: 48.32738 Å^3
• Polar Surface Area: 86.66 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Purity: 95+%