2,2,2-trifluoroethyl (E)-2-phenylethenesulfonate

This is a physical chemical entity[CHEBI_24431] associated with a molecule[CHEBI_25367].
The molecule[CHEBI_25367] can be described by the following structural desciptors[cheminf_000085]:
InChI descriptor[cheminf_000113]: InChI=1S/C10H9F3O3S/c11-10(12,13)8-16-17(14,15)7-6-9-4-2-1-3-5-9/h1-7H,8H2/b7-6+, and canonical SMILES descriptor[cheminf_000007]: FC(COS(=O)(=O)/C=C/c1ccccc1)(F)F, and by the IUPAC name[cheminf_000107]: 2,2,2-trifluoroethyl (E)-2-phenylethenesulfonate.

The physical chemical entity[CHEBI_24431] has a component solvent[CHEBI_46787] which is described by the canonical SMILES descriptor[cheminf_000007]:

The physical chemical entity[CHEBI_24431] has the following Sample ID as registered in the research data repository chemotion (www.chemotion-repository.net, https://doi.org/10.25504/FAIRsharing.iagXcR): CRS-45201

The physical chemical entity[CHEBI_24431] can be described by the physical descriptors [CHEMINF_000025]:
Melting point descriptor[CHEMINF_000256]: 93.8 - 94.0 (°C)
Boiling point descriptor[CHEMINF_000257]:
Refractive index descriptor[CHEMINF_000253]:

The physical chemical entity[CHEBI_24431] can be further described by the following assays[OBI:0000070][CHMO:0001133]:

CHMO:0000593 | 1H nuclear magnetic resonance spectroscopy (1H NMR)

CHMO:0000597 | 19F nuclear magnetic resonance spectroscopy (19F NMR)

CHMO:0000595 | 13C nuclear magnetic resonance spectroscopy (13C NMR)

CHMO:0000763 | attenuated total reflectance Fourier transform infrared spectroscopy (ATR-FTIR)

CHMO:0000470 | mass spectrometry (MS)

The physical chemical entity[CHEBI_24431] was deposited to the Molecule Archive of the Karlsruhe Insitute of Technology (KIT) with the following Sample ID:

Used ontologies:
CHEBI - Chemical Entities of Biological Interest
CHEMINF - chemical information ontology (information entities about chemical entities)
CHMO - Chemical Methods Ontology
OBI - Ontology for Biomedical Investigations

本研究涉及的物理化学实体（physical chemical entity）[CHEBI_24431]与某一分子（molecule）[CHEBI_25367]相关联。
该分子[CHEBI_25367]可通过以下结构描述符（structural descriptors）[cheminf_000085]进行表征：
国际化学标识符（InChI）描述符[cheminf_000113]：InChI=1S/C10H9F3O3S/c11-10(12,13)8-16-17(14,15)7-6-9-4-2-1-3-5-9/h1-7H,8H2/b7-6+；
标准简化分子线性输入规范（canonical SMILES）描述符[cheminf_000007]：FC(COS(=O)(=O)/C=C/c1ccccc1)(F)F；
以及国际纯粹与应用化学联合会（IUPAC）命名[cheminf_000107]：(E)-2-苯乙烯磺酸-2,2,2-三氟乙酯。

该物理化学实体[CHEBI_24431]含有一种组分溶剂（component solvent）[CHEBI_46787]，其标准SMILES描述符为[cheminf_000007]：

该物理化学实体[CHEBI_24431]在科研数据仓库chemotion（网址：www.chemotion-repository.net，DOI：10.25504/FAIRsharing.iagXcR）中注册的样本编号为：CRS-45201。

该物理化学实体[CHEBI_24431]可通过以下物理描述符[CHEMINF_000025]表征：
熔点描述符[CHEMINF_000256]：93.8 ~ 94.0 ℃；
沸点描述符[CHEMINF_000257]：无数据；
折射率描述符[CHEMINF_000253]：无数据。

该物理化学实体[CHEBI_24431]还可通过以下检测实验进行表征，关联本体编号为[OBI:0000070][CHMO:0001133]：
CHMO:0000593 | 氢核磁共振波谱法（1H NMR）
CHMO:0000597 | 氟-19核磁共振波谱法（19F NMR）
CHMO:0000595 | 碳-13核磁共振波谱法（13C NMR）
CHMO:0000763 | 衰减全反射傅里叶变换红外光谱法（ATR-FTIR）
CHMO:0000470 | 质谱法（MS）

该物理化学实体[CHEBI_24431]已被存入卡尔斯鲁厄理工学院（KIT）的分子档案库，对应样本编号为：（原文此处未完整给出）。

所用本体如下：
CHEBI：生物感兴趣化学实体（Chemical Entities of Biological Interest）
CHEMINF：化学信息本体（chemical information ontology，即针对化学实体的信息实体）
CHMO：化学方法本体（Chemical Methods Ontology）
OBI：生物医学调查本体（Ontology for Biomedical Investigations）