CAS 62625-29-0|sodium 2-[(4-hydroxy-3-methylphenyl)(3-methyl-4-oxocyclohexa-2,5-dien-1-ylidene)methyl]benzene-1-sulfonate|potassium 2-[(4-hydroxy-3-methylphenyl)(3-methyl-4-oxocyclohexa-2,5-dien-1-y...

General Information

Structure

Molecular Formula

C₂₁H₁₇NaO₅S

Molecular Mass

404.41145

Exact Mass

404.06943893

Charge

InChI

InChI=1S/C21H18O5S.Na/c1-13-11-15(7-9-18(13)22)21(16-8-10-19(23)14(2)12-16)17-5-3-4-6-20(17)27(24,25)26;/h3-12,22H,1-2H3,(H,24,25,26);/q;+1/p-1

InChIKey

GBXGEGUVARLBPB-UHFFFAOYSA-M

Canonic Smiles

CC1=C/C(=C(\c2ccccc2S(=O)(=O)[O-])/c2ccc(c(c2)C)O)/C=CC1=O.[Na+]

Isomeric Smiles

[Na+].Cc1c(O)ccc(c1)/C(=C/1\C=CC(=O)C(=C1)C)/c1c(cccc1)S(=O)(=O)[O-]

Calculated Properties

JChem

Acid pKa

-1.7490373

H Acceptors

H Donor

LogD (pH = 5.5)

1.8693995

LogD (pH = 7.4)

1.863721

Log P

4.2458653

Molar Refractivity

114.9613

Polarizability

40.19123

Polar Surface Area

94.5

Rotatable Bonds

Lipinski's Rule of Five

true

Data Source

Commercial Catalog

Academic Data

Data Source

Names and Identifiers

IUPAC name

sodium 2-[(4-hydroxy-3-methylphenyl)(3-methyl-4-oxocyclohexa-2,5-dien-1-ylidene)methyl]benzene-1-sulfonate sodium 2-[(4-hydroxy-3-methylphenyl)[(1Z)-3-methyl-4-oxocyclohexa-2,5-dien-1-ylidene]methyl]benzene-1-sulfonate

IUPAC Traditional name

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

Synonyms

o-CresolsulfonphthaleinCRESOL RED SODIUM SALTCresol Red sodium salto-Cresolsulfonephthalein sodium salt甲酚红钠盐

Names and Identifiers

Registration numbers

EC Number

CAS Number

PubChem CID

PubChem SID