4-(trifluoromethyl)benzenesulfonyl chloride

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/C7H4ClF3O2S/c8-14(12,13)6-3-1-5(2-4-6)7(9,10)11/h1-4H, and canonical SMILES descriptor[cheminf_000007]: FC(c1ccc(cc1)S(=O)(=O)Cl)(F)F, and by the IUPAC name[cheminf_000107]: 4-(trifluoromethyl)benzenesulfonyl chloride.

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-43304

The physical chemical entity[CHEBI_24431] can be described by the physical descriptors [CHEMINF_000025]:
Melting point descriptor[CHEMINF_000256]:
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:0000597 | 19F nuclear magnetic resonance spectroscopy (19F NMR)

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

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

CHMO:0000596 | distortionless enhancement with polarization transfer (DEPT)

CHMO:0000604 | heteronuclear single quantum coherence (HSQC)

CHMO:0000599 | correlation spectroscopy (COSY)

CHMO:0000596 | distortionless enhancement with polarization transfer (DEPT)

CHMO:0000601 | heteronuclear multiple bond coherence (HMBC)

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

本实体为物理化学实体（CHEBI_24431），与某分子（CHEBI_25367）相关联。
该分子（CHEBI_25367）可通过以下结构描述符（cheminf_000085）进行表征：
InChI描述符（cheminf_000113）：InChI=1S/C7H4ClF3O2S/c8-14(12,13)6-3-1-5(2-4-6)7(9,10)11/h1-4H；标准SMILES描述符（cheminf_000007）：FC(c1ccc(cc1)S(=O)(=O)Cl)(F)F；IUPAC命名（cheminf_000107）：4-(三氟甲基)苯磺酰氯。

该物理化学实体（CHEBI_24431）包含组分溶剂（CHEBI_46787），其可通过标准SMILES描述符（cheminf_000007）表征：

该物理化学实体（CHEBI_24431）已在研究数据仓储chemotion（网址：www.chemotion-repository.net，DOI：10.25504/FAIRsharing.iagXcR）中完成注册，对应样本编号为CRS-43304。

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）：
沸点描述符（CHEMINF_000257）：
折射率描述符（CHEMINF_000253）：

该物理化学实体（CHEBI_24431）还可通过以下检测实验（OBI:0000070）[CHMO:0001133]进行表征：
CHMO:0000597 | 19F核磁共振波谱法（19F NMR）
CHMO:0000593 | 1H核磁共振波谱法（1H NMR）
CHMO:0000595 | 13C核磁共振波谱法（13C NMR）
CHMO:0000596 | 无畸变极化转移增强技术（DEPT）
CHMO:0000604 | 异核单量子相干谱（HSQC）
CHMO:0000599 | 相关谱（COSY）
CHMO:0000596 | 无畸变极化转移增强技术（DEPT）
CHMO:0000601 | 异核多键相干谱（HMBC）

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：

所用本体：
CHEBI：生物感兴趣化学实体本体（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本体）
CHMO：化学方法本体（Chemical Methods Ontology）
OBI：生物医学调查本体（Ontology for Biomedical Investigations）