基本情報
- CAS
25311-20-0- 標準SMILES
COc1cc(S(=O)(=O)CCOS(=O)(=O)O)c(OC)cc1N=NC1C(=O)N(c2ccc(S(=O)(=O)O)cc2)N=C1C- InChIKey
DXCCMFSEQJYYIA-UHFFFAOYSA-N- 分子式
- C20H22N4O12S3
- 平均分子量
- 606.6 g/mol
- 単同位体質量
- 606.03963567
名称と識別子
- 優先名称
- 4-[4-[[2,5-dimethoxy-4-[[2-(sulphooxy)ethyl]sulphonyl]phenyl]azo]-4,5-dihydro-3-methyl-5-oxo-1H-pyrazol-1-yl]benzenesulphonic acid
- IUPAC
- 4-[4-[[2,5-dimethoxy-4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]-3-methyl-5-oxo-4H-pyrazol-1-yl]benzenesulfonic acid
名称と別名
DTXSID30866914Benzenesulfonic acid, 4-(4-((2,5-dimethoxy-4-((2-(sulfooxy)ethyl)sulfonyl)phenyl)azo)-4,5-dihydro-3-methyl-5-oxo-1H-pyrazol-1-yl)-Benzenesulfonic acid, 4-[4-[[2,5-dimethoxy-4-[[2-(sulfooxy)ethyl]sulfonyl]phenyl]azo]-4,5-dihydro-3-methyl-5-oxo-1H-pyrazol-1-yl]-4-(4-((2,5-Dimethoxy-4-((2-(sulphooxy)ethyl)sulphonyl)phenyl)azo)-4,5-dihydro-3-methyl-5-oxo-1H-pyrazol-1-yl)benzenesulphonic acid4-[4-[[2,5-dimethoxy-4-[[2-(sulphooxy)ethyl]sulphonyl]phenyl]azo]-4,5-dihydro-3-methyl-5-oxo-1H-pyrazol-1-yl]benzenesulphonic acidBenzenesulfonic acid, 4-(4-(2-(2,5-dimethoxy-4-((2-(sulfooxy)ethyl)sulfonyl)phenyl)diazenyl)-4,5-dihydro-3-methyl-5-oxo-1H-pyrazol-1-yl)-Benzenesulfonic acid, 4-[4-[2-[2,5-dimethoxy-4-[[2-(sulfooxy)ethyl]sulfonyl]phenyl]diazenyl]-4,5-dihydro-3-methyl-5-oxo-1H-pyrazol-1-yl]-RefChem:513517DTXCID70815143246-813-625311-20-0EINECS 246-813-6
名称をさらに表示
DXCCMFSEQJYYIA-UHFFFAOYSA-NNS000496154-[4-({2,5-Dimethoxy-4-[2-(sulfooxy)ethanesulfonyl]phenyl}diazenyl)-3-methyl-5-oxo-4,5-dihydro-1H-pyrazol-1-yl]benzene-1-sulfonic acid4-[4-[2-[2,5-Dimethoxy-4-[[2-(sulfooxy)ethyl]sulfonyl]phenyl]diazenyl]-4,5-dihydro-3-methyl-5-oxo-1H-pyrazol-1-yl]benzenesulfonic acid
物性
構造計算による物性
- XLogP
- 0.2
- 極性表面積
- 253 Ų
- 水素結合供与体数
- 2
- 水素結合受容体数
- 15
- 回転可能結合数
- 11
- 重原子数
- 39
- 形式電荷
- 0
- 複雑度
- 1,260
安全と法規制
安全情報は参考情報です。供給元の安全データシート（SDS）、適用法令、専門家による評価に代わるものではありません。
GHS分類
GHS Classification
This chemical does not meet GHS hazard criteria for 100% (2 of 2) of all reports.
Not Classified
Aggregated GHS information provided per 2 reports by companies from 2 notifications to the ECHA C&L Inventory.
危険有害性情報
Regulatory InformationChemical: Benzenesulfonic acid, 4-[4-[[2,5-dimethoxy-4-[[2-(sulfooxy)ethyl]sulfonyl]phenyl]azo]-4,5-dihydro-3-methyl-5-oxo-1H-pyrazol-1-yl]-
Other Safety InformationIMAP assessments - Benzenesulfonic acid, 4-[4-[[2,5-dimethoxy-4-[[2-(sulfooxy)ethyl]sulfonyl]phenyl]azo]-4,5-dihydro-3-methyl-5-oxo-1H-pyrazol-1-yl]-: Human health tier I assessment
Hazard Classes and CategoriesNot Classified
化学と産業
用途と製造
General Manufacturing InformationBenzenesulfonic acid, 4-[4-[2-[2,5-dimethoxy-4-[[2-(sulfooxy)ethyl]sulfonyl]phenyl]diazenyl]-4,5-dihydro-3-methyl-5-oxo-1H-pyrazol-1-yl]-: INACTIVE
関連反応
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