disodium 8-(phenylamino)-5-(2-{4-[2-(3-sulfonatophenyl)diazen-1-yl]naphthalen-1-yl}diazen-1-yl)naphthalene-1-sulfonate

• ChemBase ID: 145907
• Molecular Formular: C32H21N5Na2O6S2
• Molecular Mass: 681.64858
• Monoisotopic Mass: 681.07286398
• SMILES: c1ccc(cc1)Nc1ccc(c2c1c(ccc2)S(=O)(=O)[O-])/N=N/c1ccc(c2c1cccc2)/N=N/c1cccc(c1)S(=O)(=O)[O-].[Na+].[Na+]
• Canonical SMILES: [O-]S(=O)(=O)c1cccc2c1c(ccc2/N=N/c1ccc(c2c1cccc2)/N=N/c1cccc(c1)S(=O)(=O)[O-])Nc1ccccc1.[Na+].[Na+]
• InChI: InChI=1S/C32H23N5O6S2.2Na/c38-44(39,40)23-11-6-10-22(20-23)34-35-27-16-17-28(25-13-5-4-12-24(25)27)36-37-29-18-19-30(33-21-8-2-1-3-9-21)32-26(29)14-7-15-31(32)45(41,42)43;;/h1-20,33H,(H,38,39,40)(H,41,42,43);;/q;2*+1/p-2
• InChIKey: XPRMZBUQQMPKCR-UHFFFAOYSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: disodium 8-(phenylamino)-5-(2-{4-[2-(3-sulfonatophenyl)diazen-1-yl]naphthalen-1-yl}diazen-1-yl)naphthalene-1-sulfonate
• IUPAC Traditional name: disodium 8-(phenylamino)-5-(2-{4-[2-(3-sulfonatophenyl)diazen-1-yl]naphthalen-1-yl}diazen-1-yl)naphthalene-1-sulfonate
• Synonyms: Acid Blue 113

Database IDs

• CAS Number: 3351-05-1
• EC Number: 222-111-5
• MDL Number: MFCD00003900
• PubChem SID: 24852637; 162240107
• PubChem CID: 18776
• Color Index Number: 26360

CALCULATED PROPERTIES

• Acid pKa: -3.1177068
• H Acceptors: 11
• H Donor: 1
• LogD (pH = 5.5): 3.81295
• LogD (pH = 7.4): 3.8129287
• Log P: 5.031878
• Molar Refractivity: 175.0842 cm^3
• Polarizability: 67.51084 Å^3
• Polar Surface Area: 175.87 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Absorption Wavelength: λmax 566 nm

Safety Information

• German water hazard class: 1

Product Information

• Compostion: Dye content, 50%
• Empirical Formula (Hill Notation): C32H21N5Na2O6S2

DETAILS

Sigma Aldrich - 210439

Packaging
50 g in glass bottle