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-...

General Information

Structure

Molecular Formula

C₂₇H₂₉NaO₅S

Molecular Mass

488.57093

Exact Mass

488.16333931

Charge

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

Calculated Properties

JChem

Acid pKa

9.745266

H Acceptors

H Donor

LogD (pH = 5.5)

7.6255283

LogD (pH = 7.4)

7.623605

Log P

7.625553

Molar Refractivity

143.1311

Polarizability

50.79189

Polar Surface Area

86.66

Rotatable Bonds

Lipinski's Rule of Five

false

Data Source

Names and Identifiers

Synonyms

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 name

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

IUPAC Traditional name

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

Names and Identifiers

Registration numbers

CAS Number

62625-21-2

EC Number

263-650-6

Beilstein Number

3861515

PubChem SID

2489991016210284524888538

MDL Number

MFCD00151093