CAS 62625-21-2|sodium 4-{3-[4-hydroxy-2-methyl-5-(propan-2-yl)phenyl]-1,1-dioxo-3H-2,1$l^{6}-benzoxathiol-3-yl}-5-methyl-2-(propan-2-yl)benzen-1-olate|THYMOL BLUE, ACS|THYMOL BLUE|potassium 4-[3-(4-...

基本信息

化学结构

分子式

C₂₇H₂₉NaO₅S

分子量

488.57093

精确质量

488.16333931

电荷

InChI

InChI=1S/C27H30O5S.Na/c1-15(2)19-13-22(17(5)11-24(19)28)27(21-9-7-8-10-26(21)33(30,31)32-27)23-14-20(16(3)4)25(29)12-18(23)6;/h7-16,28-29H,1-6H3;/q;+1/p-1

InChIKey

BAVBEHWEOJMHDS-UHFFFAOYSA-M

Canonic Smiles

CC(c1cc(c(cc1[O-])C)C1(OS(=O)(=O)c2c1cccc2)c1cc(C(C)C)c(cc1C)O)C.[Na+]

Isomeric Smiles

[Na+].CC(C)c1c(O)cc(C)c(c1)C1(OS(=O)(=O)c2c1cccc2)c1c(C)cc([O-])c(c1)C(C)C

计算属性

JChem

Acid pKa

9.745266

质子受体

质子供体

LogD (pH = 5.5)

7.6255283

LogD (pH = 7.4)

7.623605

Log P

7.625553

摩尔折射率

143.1311

极化性

50.79189

极化表面积

86.66

可自由旋转的化学键

里宾斯基五规则

false

数据来源

名称和标识

IUPAC标准名

sodium 4-{3-[4-hydroxy-2-methyl-5-(propan-2-yl)phenyl]-1,1-dioxo-3H-2,1$l^{6}-benzoxathiol-3-yl}-5-methyl-2-(propan-2-yl)benzen-1-olate sodium 4-{3-[4-hydroxy-2-methyl-5-(propan-2-yl)phenyl]-1,1-dioxo-3H-2,1λ⁶-benzoxathiol-3-yl}-5-methyl-2-(propan-2-yl)benzen-1-olate

别名

THYMOL BLUE, ACSTHYMOL BLUEThymolsulfonphthalein sodium salt百里酚蓝钠盐Thymol Blue sodium salt麝香草酚蓝钠盐Thymol Blue solutionThymol Blue, water soluble麝香草酚兰钠盐

IUPAC传统名

potassium 4-[3-(4-hydroxy-5-isopropyl-2-methylphenyl)-1,1-dioxo-2,1$l^{6}-benzoxathiol-3-yl]-2-isopropyl-5-methylbenzenolate sodium 4-[3-(4-hydroxy-5-isopropyl-2-methylphenyl)-1,1-dioxo-2,1λ⁶-benzoxathiol-3-yl]-2-isopropyl-5-methylbenzenolate

名称和标识

数据登录号

CAS号

62625-21-2

EC号

263-650-6

Beilstein号

3861515

PubChem SID

2489991016210284524888538

MDL号

MFCD00151093