CAS 150258-63-2|3-Carboxy-2',4,5'-trihydroxy-trans-stilbene|5-[(E)-2-(2,5-Dihydroxyphenyl)vinyl]-2-hydroxybenzoic acid|5-[(E)-2-(2,5-Dihydroxyphenyl)ethenyl]-2-hydroxybenzoic acid|5-[2-(2,5-dihydrox...

基本信息

化学结构

分子式

C₁₅H₁₂O₅

分子量

272.25278

精确质量

272.06847348

电荷

InChI

InChI=1S/C15H12O5/c16-11-4-6-13(17)10(8-11)3-1-9-2-5-14(18)12(7-9)15(19)20/h1-8,16-18H,(H,19,20)

InChIKey

AYPFKZQQTSLEJG-UHFFFAOYSA-N

Canonic Smiles

Oc1ccc(c(c1)/C=C/c1ccc(c(c1)C(=O)O)O)O

Isomeric Smiles

OC(=O)c1cc(ccc1O)/C=C/c1c(ccc(c1)O)O

计算属性

JChem

Acid pKa

2.7197816

质子受体

质子供体

LogD (pH = 5.5)

1.0001929

LogD (pH = 7.4)

0.20713033

Log P

3.7099738

摩尔折射率

74.7117

极化性

27.668648

极化表面积

97.99

可自由旋转的化学键

里宾斯基五规则

true

数据来源

产品目录

学术数据

数据来源

名称和标识

别名

3-Carboxy-2',4,5'-trihydroxy-trans-stilbene5-[(E)-2-(2,5-Dihydroxyphenyl)vinyl]-2-hydroxybenzoic acid5-[(E)-2-(2,5-Dihydroxyphenyl)ethenyl]-2-hydroxybenzoic acid5-[2-(2,5-Dihydroxyphenyl)ethenyl]-2-hydroxybenzoic Acidtrans-1-(3'-Carboxy-4'-hydroxyphenyl)-2-(2,5-dihydroxyphenyl)ethene

IUPAC传统名

5-[2-(2,5-dihydroxyphenyl)ethenyl]-2-hydroxybenzoic acid 5-[(E)-2-(2,5-dihydroxyphenyl)ethenyl]-2-hydroxybenzoic acid

IUPAC标准名

5-[2-(2,5-dihydroxyphenyl)ethenyl]-2-hydroxybenzoic acid 5-[(E)-2-(2,5-dihydroxyphenyl)ethenyl]-2-hydroxybenzoic acid

名称和标识

数据登录号

CAS号

150258-63-2

MDL号

MFCD00269945

PubChem SID

162043022