CAS 34722-90-2|BROMOTHYMOL BLUE, ACS|potassium 2-[(3-bromo-4-hydroxy-5-isopropyl-2-methylphenyl)(3-bromo-5-isopropyl-2-methyl-4-oxocyclohexa-2,5-dien-1-ylidene)methyl]benzenesulfonate|3',3''-dibromo...

General Information

Structure

Molecular Formula

C₂₇H₂₇Br₂NaO₅S

Molecular Mass

646.36305

Exact Mass

643.98436325

Charge

InChI

InChI=1S/C27H28Br2O5S.Na/c1-13(2)18-11-20(15(5)24(28)26(18)30)23(17-9-7-8-10-22(17)35(32,33)34)21-12-19(14(3)4)27(31)25(29)16(21)6;/h7-14,30H,1-6H3,(H,32,33,34);/q;+1/p-1

InChIKey

NMKFVGALBGZKGW-UHFFFAOYSA-M

Canonic Smiles

BrC1=C(C)/C(=C(\c2ccccc2S(=O)(=O)[O-])/c2cc(C(C)C)c(c(c2C)Br)O)/C=C(C1=O)C(C)C.[Na+]

Isomeric Smiles

[Na+].CC(C)c1cc(c(C)c(Br)c1O)/C(=C/1\C=C(C(C)C)C(=O)C(=C1C)Br)/c1c(cccc1)S(=O)(=O)[O-]

Calculated Properties

JChem

Acid pKa

-1.9593804

H Acceptors

H Donor

LogD (pH = 5.5)

5.4109087

LogD (pH = 7.4)

5.343449

Log P

7.7882366

Molar Refractivity

157.8158

Polarizability

56.67292

Polar Surface Area

94.5

Rotatable Bonds

Lipinski's Rule of Five

false

Data Source

Names and Identifiers

Synonyms

BROMOTHYMOL BLUE, ACS3',3''-dibromothymolsulfonephthalein sodium saltBROMOTHYMOL BLUE SODIUM SALT3′,3′′-dibromothymolsulfonephthalein sodium saltBromothymol Blue sodium saltBromthymol Blue sodium salt溴百里酚蓝钠盐3′,3′′-二溴麝香草酚磺酰酞钠盐Bromothymol Blue sodium salt solution溴百里酚蓝钠盐溶液溴百里酚蓝钠盐Bromothymol Blue, water soluble

IUPAC Traditional name

potassium 2-[(3-bromo-4-hydroxy-5-isopropyl-2-methylphenyl)(3-bromo-5-isopropyl-2-methyl-4-oxocyclohexa-2,5-dien-1-ylidene)methyl]benzenesulfonate sodium 2-[(3-bromo-4-hydroxy-5-isopropyl-2-methylphenyl)(3-bromo-5-isopropyl-2-methyl-4-oxocyclohexa-2,5-dien-1-ylidene)methyl]benzenesulfonate sodium 2-[(3-bromo-4-hydroxy-5-isopropyl-2-methylphenyl)[(1Z)-3-bromo-5-isopropyl-2-methyl-4-oxocyclohexa-2,5-dien-1-ylidene]methyl]benzenesulfonate

IUPAC name

sodium 2-{[3-bromo-2-methyl-4-oxo-5-(propan-2-yl)cyclohexa-2,5-dien-1-ylidene][3-bromo-4-hydroxy-2-methyl-5-(propan-2-yl)phenyl]methyl}benzene-1-sulfonate sodium 2-{[(1Z)-3-bromo-2-methyl-4-oxo-5-(propan-2-yl)cyclohexa-2,5-dien-1-ylidene][3-bromo-4-hydroxy-2-methyl-5-(propan-2-yl)phenyl]methyl}benzene-1-sulfonate

Names and Identifiers

Registration numbers

EC Number

252-169-7231-791-2

CAS Number

34722-90-2

PubChem CID

6286755

PubChem SID

16209065224851127248471722489208324859144

MDL Number

MFCD00077263