Basic information
- CAS
297-83-6- Standard SMILES
O=C1OC(c2ccc(O)c(S(=O)(=O)O)c2)(c2ccc(O)c(S(=O)(=O)O)c2)c2c(Br)c(Br)c(Br)c(Br)c21- InChIKey
OHTXTCNTQJFRIG-UHFFFAOYSA-N- Molecular formula
- C20H10Br4O10S2
- Average molar mass
- 794 g/mol
- Monoisotopic mass
- 789.64489
Overview
Bromosulfophthalein is an organosulfonic acid that consists of phthalide bearing four bromo substituents at positions 4, 5, 6 and 7 as well as two 4-hydroxy-3-sulfophenyl groups both located at position 1. It has a role as a dye. It is an organosulfonic acid, a member of phenols, an organobromine compound and a member of 2-benzofurans. It is functionally related to a 2-benzofuran-1(3H)-one. It is a conjugate acid of a bromosulfophthalein(2-).
Names & identifiers
- Preferred name
- 3,3'-(Tetrabromophthalidylidene)bis(6-hydroxybenzenesulfonic acid)
- IUPAC
- 2-hydroxy-5-[4,5,6,7-tetrabromo-1-(4-hydroxy-3-sulfophenyl)-3-oxo-2-benzofuran-1-yl]benzenesulfonic acid
Names & synonyms
Sulfobromophthalein297-83-6Sulphobromophthalein4,5,6,7-tetrabromo-3',3''-disulfophenolphthaleinSulfobromophtaleinSulfobromphthaleinSulfobromophthalein free acid0C2P5QKL36DTXSID4075378CHEBI:63836Benzenesulfonic acid, 3,3'-(4,5,6,7-tetrabromo-3-oxo-1(3H)-isobenzofuranylidene)bis(6-hydroxy-DTXCID503621
Show more names
3,3'-(Tetrabromophthalidylidene)bis(6-hydroxybenzenesulfonic acid)3,3'-(Tetrabromophthalidylidene)bis[6-hydroxybenzenesulfonic acid]RefChem:889572DTXCID00380492-hydroxy-5-(4,5,6,7-tetrabromo-1-(4-hydroxy-3-sulfophenyl)-3-oxo-1,3-dihydro-2-benzofuran-1-yl)benzene-1-sulfonic acid206-047-5Benzenesulfonic Acid, 3,3'-(4,5,6,7-Tetrabromo-3-Oxo-1(3H)-Isobenzofuranylidene)Bis(6-Hydroxy)-Benzenesulfonic acid, 3,3'-(4,5,6,7-tetrabromo-3-oxo-1(3H)-isobenzofuranylidene)bis(6-hydroxy-), disodium salt
Database identifiers
- CAS
297-83-6- PubChem CID
- 5345
- DTXSID
DTXSID4075378- ChEMBL
CHEMBL574431- ChEBI
CHEBI:63836- UNII
- 0C2P5QKL36
Properties
Computed structural properties
- XLogP
- 5.2
- Topological polar surface area
- 192 Ų
- Hydrogen bond donors
- 4
- Hydrogen bond acceptors
- 10
- Rotatable bonds
- 4
- Heavy atoms
- 36
- Formal charge
- 0
- Complexity
- 1,020
Experimental & physicochemical properties
LogP-0.55
Endocrine DisruptorsPotential endocrine disrupting compound
Chemistry & industry
Pharmacology
ATC Code
V - Various
QV - Various
MeSH Pharmacological Classification
Substances used for the detection, identification, analysis, etc. of chemical, biological, or pathologic processes or conditions. Indicators are substances that change in physical appearance, e.g., color, at or approaching the endpoint of a chemical titration, e.g., on the passage between acidity and alkalinity. Reagents are substances used for the detection or determination of another substance by chemical or microscopical means, especially analysis. Types of reagents are precipitants, solvents, oxidizers, reducers, fluxes, and colorimetric reagents. (From Grant & Hackh's Chemical Dictionary, 5th ed, p301, p499)
Chemicals and substances that impart color including soluble dyes and insoluble pigments. They are used in INKS; PAINTS; and as INDICATORS AND REAGENTS.
Related reactions
0 records
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Compound notes
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