HCID40826

DH 990

2-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylhexanoic acid

C20H32O3S352.5 g/molCAS 53602-61-2

查看相关反应子结构检索查找相似结构

IDENTITY

结构与身份

标准SMILES: CCCCC(Sc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1)C(=O)O
InChIKey: CQGSORMFKDTILR-UHFFFAOYSA-N
分子式: C20H32O3S
平均分子量: 352.5 g/mol
单同位素质量: 352.20721605

COMPUTED

结构计算性质

已同步

XLogP: 6.8
极性表面积: 82.8 Å²
氢键供体: 2
氢键受体: 4
可旋转键: 8
重原子: 24
形式电荷: 0
复杂度: 384

ALIASES

名称与别名

共 25 条

DH-99053602-61-2DH 990L03F8Q088HHexanoic acid, 2-((3,5-bis(1,1-dimethylethyl)-4-hydroxyphenyl)thio)-2-((3,5-Bis(1,1-dimethylethyl)-4-hydroxyphenyl)thio)hexanoic acidRefChem:9199732-(4-Hydroxy-3,5-di-tert-butylphenylthio)-hexanoic acidMDL-293502-((3,5-di-tert-butyl-4-hydroxyphenyl)thio)hexanoic acidDL 990BRN 21599862-[(3,5-Di-tert-butyl-4-hydroxyphenyl)thio]hexanoic acidUNII-L03F8Q088HDL-9902-((3,5-Bis(1,1-dimethylethyl)-4-hydroxyphenyl)thio)-hexanoic acidCHEMBL3248314SCHEMBL11601063DTXSID00968373CQGSORMFKDTILR-UHFFFAOYSA-N

REACTIONS

参与反应

7 条

uspto-grants-1977_06 · 10.6084/m9.figshare.5104873.v1 · US04029812

查看

uspto-grants-1977_03 · 10.6084/m9.figshare.5104873.v1 · US04012523

查看

uspto-grants-1977_03 · 10.6084/m9.figshare.5104873.v1 · US04012523

查看

uspto-grants-1978_02 · 10.6084/m9.figshare.5104873.v1 · US04076841

查看

Test data from https://doi.org/10.1039/C8SC04228D · 10.1039/C8SC04228D

查看

Validation data from https://doi.org/10.1039/C8SC04228D · 10.1039/C8SC04228D

查看

uspto-grants-1978_03 · 10.6084/m9.figshare.5104873.v1 · US04078084

查看