sodium 2,3,4,5-tetrabromo-6-[(3,5-dibromo-4-hydroxyphenyl)(3,5-dibromo-4-oxocyclohexa-2,5-dien-1-ylidene)methyl]benzene-1-sulfonate

• ChemBase ID: 147947
• Molecular Formular: C19H5Br8NaO5S
• Molecular Mass: 1007.52677
• Monoisotopic Mass: 999.32223454
• SMILES: c1c(cc(c(c1Br)O)Br)/C(=C\1/C=C(C(=O)C(=C1)Br)Br)/c1c(c(c(c(c1Br)Br)Br)Br)S(=O)(=O)[O-].[Na+]
• Canonical SMILES: O=C1C(=C/C(=C(\c2c(Br)c(Br)c(c(c2S(=O)(=O)[O-])Br)Br)/c2cc(Br)c(c(c2)Br)O)/C=C1Br)Br.[Na+]
• InChI: InChI=1S/C19H6Br8O5S.Na/c20-7-1-5(2-8(21)17(7)28)11(6-3-9(22)18(29)10(23)4-6)12-13(24)14(25)15(26)16(27)19(12)33(30,31)32;/h1-4,28H,(H,30,31,32);/q;+1/p-1
• InChIKey: GFMOPDHPAXHAQX-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium 2,3,4,5-tetrabromo-6-[(3,5-dibromo-4-hydroxyphenyl)(3,5-dibromo-4-oxocyclohexa-2,5-dien-1-ylidene)methyl]benzene-1-sulfonate
• IUPAC Traditional name: sodium 2,3,4,5-tetrabromo-6-[(3,5-dibromo-4-hydroxyphenyl)(3,5-dibromo-4-oxocyclohexa-2,5-dien-1-ylidene)methyl]benzenesulfonate
• Synonyms: 3,3′,3′′,4,5,5′,5′′,6-Octabromophenolsulfonphthalein sodium salt; Tetrabromophenol Blue sodium salt

Database IDs

• CAS Number: 108321-10-4
• MDL Number: MFCD00064343
• PubChem SID: 24854133; 162242128
• PubChem CID: 4118680

CALCULATED PROPERTIES

• Acid pKa: -3.0826
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 6.5979905
• LogD (pH = 7.4): 5.4855
• Log P: 9.056729
• Molar Refractivity: 166.5184 cm^3
• Polarizability: 61.15285 Å^3
• Polar Surface Area: 94.5 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Absorption Wavelength: λmax 610 nm

Safety Information

• German water hazard class: 3

Product Information

• Compostion: Dye content, 85%
• Empirical Formula (Hill Notation): C19H5Br8NaO5S

DETAILS

Sigma Aldrich - 236047

Packaging
1, 5 g in glass bottle