CAS 3051-11-4|BRILLIANT YELLOW S|dipotassium 5-[2-(4-oxocyclohexa-2,5-dien-1-ylidene)hydrazin-1-yl]-2-(2-{4-[2-(4-oxocyclohexa-2,5-dien-1-ylidene)hydrazin-1-yl]-2-sulfonatophenyl}ethenyl)benzenesulf...

General Information

Structure

Molecular Formula

C₂₆H₁₈N₄Na₂O₈S₂

Molecular Mass

624.55266

Exact Mass

624.03614412

Charge

InChI

InChI=1S/C26H20N4O8S2.2Na/c31-23-11-7-19(8-12-23)27-29-21-5-3-17(25(15-21)39(33,34)35)1-2-18-4-6-22(16-26(18)40(36,37)38)30-28-20-9-13-24(32)14-10-20;;/h1-16,29-30H,(H,33,34,35)(H,36,37,38);;/q;2*+1/p-2

InChIKey

RDJCIKZLXHKBPH-UHFFFAOYSA-L

Canonic Smiles

O=C1C=C/C(=N/Nc2ccc(c(c2)S(=O)(=O)[O-])/C=C/c2ccc(cc2S(=O)(=O)[O-])N/N=C/2\C=CC(=O)C=C2)/C=C1.[Na+].[Na+]

Isomeric Smiles

[Na+].[Na+].[O-]S(=O)(=O)c1c(ccc(N/N=C\2/C=CC(=O)C=C2)c1)/C=C/c1c(cc(N/N=C\2/C=CC(=O)C=C2)cc1)S(=O)(=O)[O-]

Calculated Properties

JChem

Acid pKa

-2.7628481

H Acceptors

H Donor

LogD (pH = 5.5)

0.63235444

LogD (pH = 7.4)

0.25832486

Log P

2.2218888

Molar Refractivity

153.9314

Polarizability

56.13462

Polar Surface Area

197.32

Rotatable Bonds

Lipinski's Rule of Five

false

Data Source

Academic Data

Commercial Catalog

Data Source

Names and Identifiers

Synonyms

BRILLIANT YELLOW S

IUPAC Traditional name

dipotassium 5-[2-(4-oxocyclohexa-2,5-dien-1-ylidene)hydrazin-1-yl]-2-(2-{4-[2-(4-oxocyclohexa-2,5-dien-1-ylidene)hydrazin-1-yl]-2-sulfonatophenyl}ethenyl)benzenesulfonate

IUPAC name

disodium 5-[2-(4-oxocyclohexa-2,5-dien-1-ylidene)hydrazin-1-yl]-2-(2-{4-[2-(4-oxocyclohexa-2,5-dien-1-ylidene)hydrazin-1-yl]-2-sulfonatophenyl}ethenyl)benzene-1-sulfonate

Names and Identifiers

Registration numbers

EC Number

CAS Number

PubChem SID

PubChem CID

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Properties