CAS 4653-08-1|4-oxo-4-(thiophen-2-yl)butanoic acid|4-oxo-4-(thiophen-2-yl)butanoic acid|4-Oxo-4-thiophen-2-yl-butyric acid|4-oxo-4-(2-thienyl)butanoic acid|4-oxo-4-(thiophen-2-yl)butanoic acid|4-羰...

基本信息

化学结构

分子式

C₈H₈O₃S

分子量

184.21232

精确质量

184.01941512

电荷

InChI

InChI=1S/C8H8O3S/c9-6(3-4-8(10)11)7-2-1-5-12-7/h1-2,5H,3-4H2,(H,10,11)

InChIKey

ULJMYWHLMLRYSO-UHFFFAOYSA-N

Canonic Smiles

OC(=O)CCC(=O)c1cccs1

Isomeric Smiles

c1cc(sc1)C(=O)CCC(=O)O

计算属性

JChem

LogD (pH = 7.4)

-1.80

LogD (pH = 5.5)

-0.10

Log P

1.27

可自由旋转的化学键

质子供体

质子受体

里宾斯基五规则

true

Acid pKa

4.15

极化表面积

54.37

极化性

17.88

摩尔折射率

44.24

LOG S

-1.53

数据来源

名称和标识

IUPAC传统名

4-oxo-4-(thiophen-2-yl)butanoic acid

别名

4-Oxo-4-thiophen-2-yl-butyric acid4-oxo-4-(2-thienyl)butanoic acid4-oxo-4-(thiophen-2-yl)butanoic acid4-羰基-4-(2-噻吩基)丁酸3-(2-Thenoyl)propionic acid4-Oxo-4-(2-thienyl)butyric acid4-氧-4-(2-噻吩)丁酸4-(thien-2-yl)-4-oxobutanoic acid3-(2-thenoyl)propanoic acid4-(2-thiophenyl)-4-oxobutanoic acid4-oxo-4-(2-thiophenyl)butanoic acid4-oxo-4-(thien-2-yl)butyric acid3-(2-Thenoyl)propionic acid4-oxo-4-(thien-2-yl)butanoic acid4-oxo-4-(2-thienyl)butyric acid4-(thien-2-yl)-4-oxobutyric acid

IUPAC标准名

4-oxo-4-(thiophen-2-yl)butanoic acid

名称和标识

数据登录号

PubChem SID

16097589524880729135668309

PubChem CID

78385

MDL号

MFCD00022502

EC号

225-089-5