disodium 2-[(E)-2-(4-{4-[(E)-2-(2-sulfonatophenyl)ethenyl]phenyl}phenyl)ethenyl]benzene-1-sulfonate

• ChemBase ID: 162413
• Molecular Formular: C28H20Na2O6S2
• Molecular Mass: 562.56434
• Monoisotopic Mass: 562.04966892
• SMILES: C(=C\c1c(cccc1)S(=O)(=O)[O-])/c1ccc(cc1)c1ccc(cc1)/C=C/c1ccccc1S(=O)(=O)[O-].[Na+].[Na+]
• Canonical SMILES: [O-]S(=O)(=O)c1ccccc1/C=C/c1ccc(cc1)c1ccc(cc1)/C=C/c1ccccc1S(=O)(=O)[O-].[Na+].[Na+]
• InChI: InChI=1S/C28H22O6S2.2Na/c29-35(30,31)27-7-3-1-5-25(27)19-13-21-9-15-23(16-10-21)24-17-11-22(12-18-24)14-20-26-6-2-4-8-28(26)36(32,33)34;;/h1-20H,(H,29,30,31)(H,32,33,34);;/q;2*+1/p-2/b19-13+,20-14+
• InChIKey: PMPJQLCPEQFEJW-HPKCLRQXSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: disodium 2-[(E)-2-(4-{4-[(E)-2-(2-sulfonatophenyl)ethenyl]phenyl}phenyl)ethenyl]benzene-1-sulfonate
• IUPAC Traditional name: disodium 2-[(E)-2-(4-{4-[(E)-2-(2-sulfonatophenyl)ethenyl]phenyl}phenyl)ethenyl]benzenesulfonate
• Synonyms: 2,2'-([1,1'-Biphenyl]-4,4'-diyldi-2,1-ethenediyl)bisbenzenesulfonic Acid Sodium Salt; 4,4'-Bis(2-Sodiosulfostyryl)biphenyl; 4,4'-Bis(2-sulfostyryl)biphenyl Disodium Salt; 4,4'-Bis(o-sulfostyryl)biphenyl Disodium Salt; Brightener BR 49; Brightener CBS-X; CF 351; Calcofluor CG; DSBP; Disodium 4',4''-Bi[stilbene-2,2'''-disulfonate]; Optical Brightener CBS-X; Stilbene 3; Stilbene 420; Tinopal CBS; Tinopal CBS-X; Tinopal CBS-X 44; Tinopal CBX; Tinopal SK; Uvitex NFW; 4,4'-Bis(2-sulfostyryl)biphenyl Disodium

Database IDs

• CAS Number: 27344-41-8
• PubChem SID: 162256548
• PubChem CID: 5332133

CALCULATED PROPERTIES

• Acid pKa: -1.967012
• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 1.9091831
• LogD (pH = 7.4): 1.9091693
• Log P: 6.661967
• Molar Refractivity: 141.1054 cm^3
• Polarizability: 56.597813 Å^3
• Polar Surface Area: 114.4 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: DMSO; Water
• Apperance: Greenish Yellow Solid
• Melting Point: >300°C (dec.)

Safety Information

• Storage Condition: Refrigerator

DETAILS

Toronto Research Chemicals - B535200

A fluorescent whitening agent used for household goods. The structure of a photodegradation product of 4,4'-Bis(2-sulfostyryl)biphenyl Na salt was determined to be 4-(4-Formylphenyl)stilbene-2'-sulfonic acid, which was biodegradable.

REFERENCES

• Blanco, M., et al.: Environ. Toxicol. Chem., 20, 2193 (2001)
• Bigi, A., et al.: Biomaterials, 23, 4827 (2001)
• Crescenzi, V., et al.: Biomacromolecules, 3, 1384 (2001)
• Tengroth, C., et al.: Pharm. Dev. Technol., 10, 405 (2001)