disodium 2-hydroxy-5-[4,5,6,7-tetrabromo-1-(4-hydroxy-3-sulfonatophenyl)-3-oxo-1,3-dihydro-2-benzofuran-1-yl]benzene-1-sulfonate

• ChemBase ID: 110372
• Molecular Formular: C20H8Br4Na2O10S2
• Molecular Mass: 837.99706
• Monoisotopic Mass: 833.60877502
• SMILES: [Na+].[Na+].Oc1c(cc(cc1)C1(OC(=O)c2c1c(Br)c(Br)c(Br)c2Br)c1cc(c(O)cc1)S(=O)(=O)[O-])S(=O)(=O)[O-]
• Canonical SMILES: Brc1c(Br)c(Br)c2c(c1Br)C(=O)OC2(c1ccc(c(c1)S(=O)(=O)[O-])O)c1ccc(c(c1)S(=O)(=O)[O-])O.[Na+].[Na+]
• InChI: InChI=1S/C20H10Br4O10S2.2Na/c21-15-13-14(16(22)18(24)17(15)23)20(34-19(13)27,7-1-3-9(25)11(5-7)35(28,29)30)8-2-4-10(26)12(6-8)36(31,32)33;;/h1-6,25-26H,(H,28,29,30)(H,31,32,33);;/q;2*+1/p-2
• InChIKey: GHAFORRTMVIXHS-UHFFFAOYSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: disodium 2-hydroxy-5-[4,5,6,7-tetrabromo-1-(4-hydroxy-3-sulfonatophenyl)-3-oxo-1,3-dihydro-2-benzofuran-1-yl]benzene-1-sulfonate
• IUPAC Traditional name: dipotassium 2-hydroxy-5-[4,5,6,7-tetrabromo-1-(4-hydroxy-3-sulfonatophenyl)-3-oxo-2-benzofuran-1-yl]benzenesulfonate; disodium bromosulfophthalein(2-)
• Synonyms: BROMO SULPHALEIN; Bromsulphthalein

Database IDs

• CAS Number: 71-67-0
• EC Number: 200-761-0
• PubChem SID: 162096433
• PubChem CID: 6282
• ATC CODE: V04CE02
• CHEMBL: 453904
• Chemspider ID: 6046
• Unique Ingredient Identifier: 62E5JU30OV
• Wikipedia Title: Bromsulphthalein

CALCULATED PROPERTIES

• Acid pKa: -3.4356573
• H Acceptors: 9
• H Donor: 2
• LogD (pH = 5.5): 2.3373277
• LogD (pH = 7.4): 2.3372722
• Log P: 7.0901256
• Molar Refractivity: 140.5301 cm^3
• Polarizability: 55.882214 Å^3
• Polar Surface Area: 181.16 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• RTECS: SM8395000

DETAILS

MP Biomedicals - 05214719

MP Biomedicals Rare Chemical collection