基本情報
- CAS
297-83-6- 標準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- 分子式
- C20H10Br4O10S2
- 平均分子量
- 794 g/mol
- 単同位体質量
- 789.64489
概要
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-).
名称と識別子
- 優先名称
- 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
名称と別名
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
名称をさらに表示
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
データベース識別子
- CAS
297-83-6- PubChem CID
- 5345
- DTXSID
DTXSID4075378- ChEMBL
CHEMBL574431- ChEBI
CHEBI:63836- UNII
- 0C2P5QKL36
- EC Number
- 206-047-5
物性
構造計算による物性
- XLogP
- 5.2
- 極性表面積
- 192 Ų
- 水素結合供与体数
- 4
- 水素結合受容体数
- 10
- 回転可能結合数
- 4
- 重原子数
- 36
- 形式電荷
- 0
- 複雑度
- 1,020
実験および物理化学的性質
LogP-0.55
Endocrine DisruptorsPotential endocrine disrupting compound
化学と産業
薬理情報
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.
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