disodium 4-hydroxy-5-(4-methylbenzenesulfonamido)-3-(2-phenyldiazen-1-yl)naphthalene-2,7-disulfonate

• ChemBase ID: 103692
• Molecular Formular: C23H17N3Na2O9S3
• Molecular Mass: 621.57032
• Monoisotopic Mass: 620.9922307
• SMILES: [Na+].[Na+].Cc1ccc(cc1)S(=O)(=O)Nc1cc(cc2cc(c(/N=N/c3ccccc3)c(O)c12)S(=O)(=O)[O-])S(=O)(=O)[O-]
• Canonical SMILES: Cc1ccc(cc1)S(=O)(=O)Nc1cc(cc2c1c(O)c(c(c2)S(=O)(=O)[O-])/N=N/c1ccccc1)S(=O)(=O)[O-].[Na+].[Na+]
• InChI: InChI=1S/C23H19N3O9S3.2Na/c1-14-7-9-17(10-8-14)36(28,29)26-19-13-18(37(30,31)32)11-15-12-20(38(33,34)35)22(23(27)21(15)19)25-24-16-5-3-2-4-6-16;;/h2-13,26-27H,1H3,(H,30,31,32)(H,33,34,35);;/q;2*+1/p-2
• InChIKey: MHEPHJHRLWJBBX-UHFFFAOYSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: disodium 4-hydroxy-5-(4-methylbenzenesulfonamido)-3-(2-phenyldiazen-1-yl)naphthalene-2,7-disulfonate; disodium 4-hydroxy-5-(4-methylbenzenesulfonamido)-3-[(E)-2-phenyldiazen-1-yl]naphthalene-2,7-disulfonate
• IUPAC Traditional name: dipotassium 4-hydroxy-5-(4-methylbenzenesulfonamido)-3-(2-phenyldiazen-1-yl)naphthalene-2,7-disulfonate; disodium 4-hydroxy-5-(4-methylbenzenesulfonamido)-3-[(E)-2-phenyldiazen-1-yl]naphthalene-2,7-disulfonate
• Synonyms: ACID RED 106; disodium 4-hydroxy-3-phenylazo-5-((p-tolyl)sulphonylamino)Naphthalene-2,7-disulphonate

Database IDs

• CAS Number: 6844-74-2
• EC Number: 229-931-2
• PubChem SID: 162090426
• PubChem CID: 5463898

CALCULATED PROPERTIES

• Acid pKa: -3.0221558
• H Acceptors: 11
• H Donor: 2
• LogD (pH = 5.5): -0.3291767
• LogD (pH = 7.4): -0.56123704
• Log P: 0.2790019
• Molar Refractivity: 139.6831 cm^3
• Polarizability: 55.406662 Å^3
• Polar Surface Area: 205.52 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

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

Product Information

• Purity: 97%; Dye Content ~50%

DETAILS

MP Biomedicals - 02152609

C.I. 18110
Dye content: ~ 50%