sodium 4-chloro-3-(5-hydroxy-3-methyl-4-{2-[3-(phenylsulfamoyl)phenyl]diazen-1-yl}-1H-pyrazol-1-yl)benzene-1-sulfonate

• ChemBase ID: 103698
• Molecular Formular: C22H17ClN5NaO6S2
• Molecular Mass: 569.97305
• Monoisotopic Mass: 569.02064725
• SMILES: [Na+].Cc1nn(c(O)c1/N=N/c1cc(ccc1)S(=O)(=O)Nc1ccccc1)c1c(Cl)ccc(c1)S(=O)(=O)[O-]
• Canonical SMILES: Cc1nn(c(c1/N=N/c1cccc(c1)S(=O)(=O)Nc1ccccc1)O)c1cc(ccc1Cl)S(=O)(=O)[O-].[Na+]
• InChI: InChI=1S/C22H18ClN5O6S2.Na/c1-14-21(22(29)28(26-14)20-13-18(36(32,33)34)10-11-19(20)23)25-24-16-8-5-9-17(12-16)35(30,31)27-15-6-3-2-4-7-15;/h2-13,27,29H,1H3,(H,32,33,34);/q;+1/p-1
• InChIKey: QACHAKNZPVGIQW-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium 4-chloro-3-(5-hydroxy-3-methyl-4-{2-[3-(phenylsulfamoyl)phenyl]diazen-1-yl}-1H-pyrazol-1-yl)benzene-1-sulfonate
• IUPAC Traditional name: potassium 4-chloro-3-(5-hydroxy-3-methyl-4-{2-[3-(phenylsulfamoyl)phenyl]diazen-1-yl}pyrazol-1-yl)benzenesulfonate
• Synonyms: ACID YELLOW 29

Database IDs

• CAS Number: 6359-91-7
• EC Number: 228-814-3
• PubChem SID: 162102902
• PubChem CID: 23686442

CALCULATED PROPERTIES

• Acid pKa: -2.8021648
• H Acceptors: 9
• H Donor: 2
• LogD (pH = 5.5): 1.7815154
• LogD (pH = 7.4): 0.5151893
• Log P: 2.3017397
• Molar Refractivity: 135.7022 cm^3
• Polarizability: 52.379528 Å^3
• Polar Surface Area: 166.14 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

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

Product Information

• Purity: Dye Content ~55%

DETAILS

MP Biomedicals - 02152617

C.I. 18900
Dye content: ~ 55%