disodium 5-(2-{2-methyl-4-[(4-methylbenzenesulfonyl)oxy]phenyl}diazen-1-yl)-8-(2-{4-[(4-nitro-2-sulfonatophenyl)amino]phenyl}diazen-1-yl)naphthalene-2-sulfonate

• ChemBase ID: 103686
• Molecular Formular: C36H26N6Na2O11S3
• Molecular Mass: 860.79978
• Monoisotopic Mass: 860.06170724
• SMILES: [Na+].[Na+].Cc1ccc(cc1)S(=O)(=O)Oc1cc(C)c(cc1)/N=N/c1ccc(/N=N/c2ccc(Nc3ccc(cc3S(=O)(=O)[O-])[N+](=O)[O-])cc2)c2c1ccc(c2)S(=O)(=O)[O-]
• Canonical SMILES: Cc1ccc(cc1)S(=O)(=O)Oc1ccc(c(c1)C)/N=N/c1ccc(c2c1ccc(c2)S(=O)(=O)[O-])/N=N/c1ccc(cc1)Nc1ccc(cc1S(=O)(=O)[O-])[N+](=O)[O-].[Na+].[Na+]
• InChI: InChI=1S/C36H28N6O11S3.2Na/c1-22-3-11-28(12-4-22)56(51,52)53-27-10-16-32(23(2)19-27)39-41-33-17-18-34(31-21-29(54(45,46)47)13-14-30(31)33)40-38-25-7-5-24(6-8-25)37-35-15-9-26(42(43)44)20-36(35)55(48,49)50;;/h3-21,37H,1-2H3,(H,45,46,47)(H,48,49,50);;/q;2*+1/p-2
• InChIKey: YRTUAGRZJXHROI-UHFFFAOYSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: disodium 5-(2-{2-methyl-4-[(4-methylbenzenesulfonyl)oxy]phenyl}diazen-1-yl)-8-(2-{4-[(4-nitro-2-sulfonatophenyl)amino]phenyl}diazen-1-yl)naphthalene-2-sulfonate
• IUPAC Traditional name: dipotassium 5-(2-{2-methyl-4-[(4-methylbenzenesulfonyl)oxy]phenyl}diazen-1-yl)-8-(2-{4-[(4-nitro-2-sulfonatophenyl)amino]phenyl}diazen-1-yl)naphthalene-2-sulfonate
• Synonyms: ACID ORANGE 51

Database IDs

• CAS Number: 8003-88-1
• EC Number: 232-328-7
• PubChem SID: 162092437
• PubChem CID: 44134496

CALCULATED PROPERTIES

• Acid pKa: -2.8131907
• H Acceptors: 15
• H Donor: 1
• LogD (pH = 5.5): 5.0071435
• LogD (pH = 7.4): 5.007105
• Log P: 6.0212336
• Molar Refractivity: 210.9235 cm^3
• Polarizability: 79.91828 Å^3
• Polar Surface Area: 265.06 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

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

Product Information

• Purity: Dye Content ~50%

DETAILS

MP Biomedicals - 02152603

C.I. 26550
Dye content: ~ 50%