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

• ChemBase ID: 287115
• Molecular Formular: C21H13Br4NaO5S
• Molecular Mass: 719.99569
• Monoisotopic Mass: 715.7114868
• SMILES: [O-]c1c(Br)cc(C2(c3cc(Br)c(O)c(Br)c3C)S(=O)(=O)Oc3ccccc23)c(C)c1Br.[Na+]
• Canonical SMILES: Brc1cc(c(c(c1[O-])Br)C)C1(c2ccccc2OS1(=O)=O)c1cc(Br)c(c(c1C)Br)O.[Na+]
• InChI: InChI=1S/C21H14Br4O5S.Na/c1-9-12(7-14(22)19(26)17(9)24)21(13-8-15(23)20(27)18(25)10(13)2)11-5-3-4-6-16(11)30-31(21,28)29;/h3-8,26-27H,1-2H3;/q;+1/p-1
• InChIKey: MOJVWXINGPUKNT-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium 2,6-dibromo-4-[3-(3,5-dibromo-4-hydroxy-2-methylphenyl)-2,2-dioxo-3H-1,2λ^6-benzoxathiol-3-yl]-3-methylbenzen-1-olate
• IUPAC Traditional name: sodium 2,6-dibromo-4-[3-(3,5-dibromo-4-hydroxy-2-methylphenyl)-2,2-dioxo-1,2λ^6-benzoxathiol-3-yl]-3-methylbenzenolate
• Synonyms: Bromocresol Green sodium salt

Database IDs

• CAS Number: 62625-32-5
• MDL Number: MFCD00148898
• PubChem SID: 180672646
• PubChem CID: 56840963

CALCULATED PROPERTIES

• Acid pKa: 6.5793886
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 8.175377
• LogD (pH = 7.4): 6.9633436
• Log P: 8.210546
• Molar Refractivity: 145.2407 cm^3
• Polarizability: 51.782085 Å^3
• Polar Surface Area: 86.66 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Purity: 95+%