sodium 4-[2-(2-hydroxynaphthalen-1-yl)diazen-1-yl]-3-methylbenzene-1-sulfonate

• ChemBase ID: 103685
• Molecular Formular: C17H13N2NaO4S
• Molecular Mass: 364.35089
• Monoisotopic Mass: 364.04937219
• SMILES: [Na+].Cc1c(ccc(c1)S(=O)(=O)[O-])/N=N/c1c2ccccc2ccc1O
• Canonical SMILES: Cc1cc(ccc1/N=N/c1c(O)ccc2c1cccc2)S(=O)(=O)[O-].[Na+]
• InChI: InChI=1S/C17H14N2O4S.Na/c1-11-10-13(24(21,22)23)7-8-15(11)18-19-17-14-5-3-2-4-12(14)6-9-16(17)20;/h2-10,20H,1H3,(H,21,22,23);/q;+1/p-1
• InChIKey: WPWNIQBSYQVEKJ-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium 4-[2-(2-hydroxynaphthalen-1-yl)diazen-1-yl]-3-methylbenzene-1-sulfonate
• IUPAC Traditional name: sodium 4-[2-(2-hydroxynaphthalen-1-yl)diazen-1-yl]-3-methylbenzenesulfonate; potassium 4-[2-(2-hydroxynaphthalen-1-yl)diazen-1-yl]-3-methylbenzenesulfonate
• Synonyms: Acid Orange 8; ACID ORANGE 8

Database IDs

• CAS Number: 5850-86-2
• EC Number: 227-458-6
• MDL Number: MFCD00003895
• PubChem SID: 162103095; 24852841
• PubChem CID: 23682559
• Color Index Number: 15575

CALCULATED PROPERTIES

• Acid pKa: -3.1801329
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.3829832
• LogD (pH = 7.4): 2.3829644
• Log P: 2.777761
• Molar Refractivity: 93.3501 cm^3
• Polarizability: 35.920033 Å^3
• Polar Surface Area: 102.15 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Absorption Wavelength: λmax 490 nm

Safety Information

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

Product Information

• Purity: Dye Content ~60%
• Compostion: Dye content, 65%
• Empirical Formula (Hill Notation): C17H13N2NaO4S

DETAILS

MP Biomedicals - 02152602

C.I. 15575
Dye content: ~ 60%

Sigma Aldrich - 214531

Packaging
50 g in glass bottle