disodium 5-[2-(4-ethoxyphenyl)diazen-1-yl]-2-({4-[2-(4-ethoxyphenyl)diazen-1-yl]-2-sulfonatophenyl}sulfanyl)benzene-1-sulfonate

• ChemBase ID: 103700
• Molecular Formular: C28H24N4Na2O8S3
• Molecular Mass: 686.6867
• Monoisotopic Mass: 686.05516531
• SMILES: [Na+].[Na+].CCOc1ccc(cc1)/N=N/c1ccc(Sc2c(cc(cc2)/N=N/c2ccc(OCC)cc2)S(=O)(=O)[O-])c(c1)S(=O)(=O)[O-]
• Canonical SMILES: CCOc1ccc(cc1)/N=N/c1ccc(c(c1)S(=O)(=O)[O-])Sc1ccc(cc1S(=O)(=O)[O-])/N=N/c1ccc(cc1)OCC.[Na+].[Na+]
• InChI: InChI=1S/C28H26N4O8S3.2Na/c1-3-39-23-11-5-19(6-12-23)29-31-21-9-15-25(27(17-21)42(33,34)35)41-26-16-10-22(18-28(26)43(36,37)38)32-30-20-7-13-24(14-8-20)40-4-2;;/h5-18H,3-4H2,1-2H3,(H,33,34,35)(H,36,37,38);;/q;2*+1/p-2
• InChIKey: VSSMQLIMSVAUDK-UHFFFAOYSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: disodium 5-[2-(4-ethoxyphenyl)diazen-1-yl]-2-({4-[2-(4-ethoxyphenyl)diazen-1-yl]-2-sulfonatophenyl}sulfanyl)benzene-1-sulfonate
• IUPAC Traditional name: dipotassium 5-[2-(4-ethoxyphenyl)diazen-1-yl]-2-({4-[2-(4-ethoxyphenyl)diazen-1-yl]-2-sulfonatophenyl}sulfanyl)benzenesulfonate
• Synonyms: ACID YELLOW 38

Database IDs

• CAS Number: 13390-47-1
• EC Number: 236-465-3
• PubChem SID: 162102903
• PubChem CID: 83398

CALCULATED PROPERTIES

• LogD (pH = 5.5): 2.9810877
• LogD (pH = 7.4): 2.981072
• Log P: 3.9283676
• Molar Refractivity: 168.8053 cm^3
• Polarizability: 63.22061 Å^3
• Polar Surface Area: 182.3 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: false
• Acid pKa: -3.064932
• H Acceptors: 12
• H Donor: 0

PROPERTIES

Safety Information

• Storage Condition: Room Temperature (15-30°C)

Product Information

• Purity: Dye Content ~40%

DETAILS

MP Biomedicals - 02152619

C.I. 25135
Dye content: ~ 40%