disodium 5-(4-{2-[5-hydroxy-3-methyl-1-(4-sulfonatophenyl)-1H-pyrazol-4-yl]diazen-1-yl}phenyl)-2-(2-{4-[(4-methylbenzenesulfonyl)oxy]phenyl}diazen-1-yl)benzene-1-sulfonate

• ChemBase ID: 103687
• Molecular Formular: C35H26N6Na2O10S3
• Molecular Mass: 832.78968
• Monoisotopic Mass: 832.06679262
• SMILES: [Na+].[Na+].Cc1ccc(cc1)S(=O)(=O)Oc1ccc(cc1)/N=N/c1c(cc(cc1)c1ccc(cc1)/N=N/c1c(O)n(nc1C)c1ccc(cc1)S(=O)(=O)[O-])S(=O)(=O)[O-]
• Canonical SMILES: Cc1ccc(cc1)S(=O)(=O)Oc1ccc(cc1)/N=N/c1ccc(cc1S(=O)(=O)[O-])c1ccc(cc1)/N=N/c1c(C)nn(c1O)c1ccc(cc1)S(=O)(=O)[O-].[Na+].[Na+]
• InChI: InChI=1S/C35H28N6O10S3.2Na/c1-22-3-16-31(17-4-22)54(49,50)51-29-14-10-27(11-15-29)36-38-32-20-7-25(21-33(32)53(46,47)48)24-5-8-26(9-6-24)37-39-34-23(2)40-41(35(34)42)28-12-18-30(19-13-28)52(43,44)45;;/h3-21,42H,1-2H3,(H,43,44,45)(H,46,47,48);;/q;2*+1/p-2
• InChIKey: DBWXHWIECBQPCI-UHFFFAOYSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: disodium 5-(4-{2-[5-hydroxy-3-methyl-1-(4-sulfonatophenyl)-1H-pyrazol-4-yl]diazen-1-yl}phenyl)-2-(2-{4-[(4-methylbenzenesulfonyl)oxy]phenyl}diazen-1-yl)benzene-1-sulfonate
• IUPAC Traditional name: dipotassium 5-(4-{2-[5-hydroxy-3-methyl-1-(4-sulfonatophenyl)pyrazol-4-yl]diazen-1-yl}phenyl)-2-(2-{4-[(4-methylbenzenesulfonyl)oxy]phenyl}diazen-1-yl)benzenesulfonate; disodium 5-(4-{2-[5-hydroxy-3-methyl-1-(4-sulfonatophenyl)pyrazol-4-yl]diazen-1-yl}phenyl)-2-(2-{4-[(4-methylbenzenesulfonyl)oxy]phenyl}diazen-1-yl)benzenesulfonate
• Synonyms: ACID ORANGE 63; Acid Orange 63

Database IDs

• CAS Number: 15792-50-4
• EC Number: 239-894-4
• MDL Number: MFCD00003120
• PubChem SID: 24852031; 162103131
• PubChem CID: 9566053
• Color Index Number: 22870

CALCULATED PROPERTIES

• Acid pKa: -2.8073664
• H Acceptors: 14
• H Donor: 1
• LogD (pH = 5.5): 3.3005664
• LogD (pH = 7.4): 2.3487756
• Log P: 3.8701837
• Molar Refractivity: 202.9448 cm^3
• Polarizability: 78.40009 Å^3
• Polar Surface Area: 245.26 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Absorption Wavelength: λmax 424 nm

Safety Information

• Storage Condition: Room Temperature (15-30°C)
• German water hazard class: 3

Product Information

• Compostion: Dye content, 45%
• Empirical Formula (Hill Notation): C35H26N6Na2O10S3

DETAILS

MP Biomedicals - 02152604

C.I. 22870
Dye content: ~ 40%