基本情報
- CAS
60958-41-0- 標準SMILES
COc1cc(S(=O)(=O)CCOS(=O)(=O)O)c(C)cc1N=NC1C(=O)N(c2ccc(S(=O)(=O)O)cc2)N=C1C- InChIKey
ZLLJOZOHXNAJLK-UHFFFAOYSA-N- 分子式
- C20H22N4O11S3
- 平均分子量
- 590.6 g/mol
- 単同位体質量
- 590.04472105
名称と識別子
- 優先名称
- Benzenesulfonic acid, 4-[4,5-dihydro-4-[2-[2-methoxy-5-methyl-4-[[2-(sulfooxy)ethyl]sulfonyl]phenyl]diazenyl]-3-methyl-5-oxo-1H-pyrazol-1-yl]-
- IUPAC
- 4-[4-[[2-methoxy-5-methyl-4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]-3-methyl-5-oxo-4H-pyrazol-1-yl]benzenesulfonic acid
- 現地名
- 4-[[4,5-ジヒドロ-4-[[2-メトキシ-5-メチル-4-[[2-(スルホオキシ)エチル]スルホニル]フェニル]アゾ]-3-メチル-5-オキソ-1H-ピラゾール]-1-イル]ベンゼンスルホン酸
- 英語名
- p-[4,5-dihydro-4-[[2-methoxy-5-methyl-4-[[2-(sulphooxy)ethyl]sulphonyl]phenyl]azo]-3-methyl-5-oxo-1H-pyrazol-1-yl]benzenesulphonic acid
- 分子式
- C20H22N4O11S3
- 分子量
- 590.6
名称と別名
DTXSID50866835p-(4,5-Dihydro-4-((2-methoxy-5-methyl-4-((2-(sulphooxy)ethyl)sulphonyl)phenyl)azo)-3-methyl-5-oxo-1H-pyrazol-1-yl)benzenesulphonic acidBenzenesulfonic acid, 4-(4,5-dihydro-4-(2-(2-methoxy-5-methyl-4-((2-(sulfooxy)ethyl)sulfonyl)phenyl)diazenyl)-3-methyl-5-oxo-1H-pyrazol-1-yl)-Benzenesulfonic acid, 4-[4,5-dihydro-4-[2-[2-methoxy-5-methyl-4-[[2-(sulfooxy)ethyl]sulfonyl]phenyl]diazenyl]-3-methyl-5-oxo-1H-pyrazol-1-yl]-P-[4,5-dihydro-4-[[2-methoxy-5-methyl-4-[[2-(sulphooxy)ethyl]sulphonyl]phenyl]azo]-3-methyl-5-oxo-1H-pyrazol-1-yl]benzenesulphonic acidRefChem:564497DTXCID6081507160958-41-0EINECS 262-538-4p-4,5-Dihydro-4-2-methoxy-5-methyl-4-2-(sulphooxy)ethylsulphonylphenylazo-3-methyl-5-oxo-1H-Pyrazol-1-ylbenzenesulphonic a cid4-[4,5-Dihydro-4-[2-[2-methoxy-5-methyl-4-[[2-(sulfooxy)ethyl]sulfonyl]phenyl]diazenyl]-3-methyl-5-oxo-1H-pyrazol-1-yl]benzenesulfonic acidBenzenesulfonic acid, 4-(4,5-dihydro-4-((2-methoxy-5-methyl-4-((2-(sulfooxy)ethyl)sulfonyl)phenyl)azo)-3-methyl-5-oxo-1H-pyrazol-1-yl)-
物性
構造計算による物性
- XLogP
- 0.6
- 極性表面積
- 244 Ų
- 水素結合供与体数
- 2
- 水素結合受容体数
- 14
- 回転可能結合数
- 10
- 重原子数
- 38
- 形式電荷
- 0
- 複雑度
- 1,240
物理化学的性質
- 沸点
- 863.37 ℃[at · 863.37℃[at 101 325 Pa]
- 比重(密度)
- 1.65 · 1.65±0.1 g/cm3(Predicted)
- 蒸気圧
- 0 Pa · 0Pa at 25℃
- 酸解離定数(Pka)
- -3.87 · -3.87±0.18(Predicted)
- 水溶解度
- 7.214 mg/L · 7.214mg/L at 25℃
- LogP
- -2.73 at · -2.73 at 25℃
- EPAの化学物質情報
- 4 · Benzenesulfonic acid, 4-[4,5-dihydro-4-[[2-methoxy-5-methyl-4-[[2-(sulfooxy)ethyl]sulfonyl]phenyl]azo]-3-methyl-5-oxo-1H-pyrazol-1-yl]- (60958-41-0)
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% (8 of 8) of all reports.
Not Classified
Aggregated GHS information provided per 8 reports by companies from 2 notifications to the ECHA C&L Inventory.
危険有害性情報
Regulatory InformationREACH registered substance: p-[4,5-dihydro-4-[[2-methoxy-5-methyl-4-[[2-(sulphooxy)ethyl]sulphonyl]phenyl]azo]-3-methyl-5-oxo-1H-pyrazol-1-yl]benzenesulphonic acid (EC: 262-538-4)
Hazard Classes and CategoriesNot Classified
安全データ
- tsca
- TSCA listed
化学と産業
用途と製造
General Manufacturing InformationBenzenesulfonic acid, 4-[4,5-dihydro-4-[2-[2-methoxy-5-methyl-4-[[2-(sulfooxy)ethyl]sulfonyl]phenyl]diazenyl]-3-methyl-5-oxo-1H-pyrazol-1-yl]-: ACTIVE
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