disodium 2-hydroxy-5-[(4-oxo-3-sulfonatocyclohexa-2,5-dien-1-ylidene)(2,3,4,5-tetrabromo-6-carboxyphenyl)methyl]benzene-1-sulfonate

• ChemBase ID: 104660
• Molecular Formular: C20H8Br4Na2O10S2
• Molecular Mass: 837.99706
• Monoisotopic Mass: 833.60877502
• SMILES: [Na+].[Na+].OC(=O)c1c(Br)c(Br)c(Br)c(Br)c1/C(=C/1\C=CC(=O)C(=C1)S(=O)(=O)[O-])/c1cc(c(O)cc1)S(=O)(=O)[O-]
• Canonical SMILES: Brc1c(/C(=C/2\C=CC(=O)C(=C2)S(=O)(=O)[O-])/c2ccc(c(c2)S(=O)(=O)[O-])O)c(C(=O)O)c(c(c1Br)Br)Br.[Na+].[Na+]
• InChI: InChI=1S/C20H10Br4O10S2.2Na/c21-16-14(15(20(27)28)17(22)19(24)18(16)23)13(7-1-3-9(25)11(5-7)35(29,30)31)8-2-4-10(26)12(6-8)36(32,33)34;;/h1-6,25H,(H,27,28)(H,29,30,31)(H,32,33,34);;/q;2*+1/p-2
• InChIKey: HXUITPQMHVLBNV-UHFFFAOYSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: disodium 2-hydroxy-5-[(4-oxo-3-sulfonatocyclohexa-2,5-dien-1-ylidene)(2,3,4,5-tetrabromo-6-carboxyphenyl)methyl]benzene-1-sulfonate
• IUPAC Traditional name: disodium 2-hydroxy-5-[(4-oxo-3-sulfonatocyclohexa-2,5-dien-1-ylidene)(2,3,4,5-tetrabromo-6-carboxyphenyl)methyl]benzenesulfonate; dipotassium 2-hydroxy-5-[(4-oxo-3-sulfonatocyclohexa-2,5-dien-1-ylidene)(2,3,4,5-tetrabromo-6-carboxyphenyl)methyl]benzenesulfonate
• Synonyms: Phenoltetrabromophthalein-3′,3″-disulfonic acid disodium salt; Sulfobromophthalein disodium salt; Bromosulfalein; BROMOSULPHALEIN; SULFOBROMOPHTHALEIN SODIUM SALT

Database IDs

• CAS Number: 71-67-0
• EC Number: 200-761-0
• MDL Number: MFCD00012442
• PubChem SID: 162091911; 24851062
• PubChem CID: 16211419

CALCULATED PROPERTIES

• H Acceptors: 10
• H Donor: 2
• LogD (pH = 5.5): -1.9389609
• LogD (pH = 7.4): -2.5780513
• Log P: 5.6853013
• Molar Refractivity: 152.7977 cm^3
• Polarizability: 55.926147 Å^3
• Polar Surface Area: 189.0 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false
• Acid pKa: -3.007154

PROPERTIES

Safety Information

• Storage Condition: Room Temperature (15-30°C)
• RTECS: SM8395000
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 42/43
• Safety Statements: 22-36/37
• GHS Pictograms: GHS08
• GHS Signal Word: Danger
• GHS Hazard statements: H317-H334
• GHS Precautionary statements: P261-P280-P342 + P311
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves

Product Information

• Grade: for liver diagnosis; for microscopy (Hist.)
• Empirical Formula (Hill Notation): C20H8Br4Na2O10S2

DETAILS

MP Biomedicals - 02156726

Crystalline

Sigma Aldrich - 18360

Application
Reagent for the quantitative determination of proteins.