3-[(E)-2-(2,4-dihydroxyphenyl)diazen-1-yl]-4-hydroxybenzene-1-sulfonic acid sodium

• ChemBase ID: 131118
• Molecular Formular: C12H10N2NaO6S
• Molecular Mass: 333.27237
• Monoisotopic Mass: 333.01572633
• SMILES: c1cc(c(cc1O)O)/N=N/c1cc(ccc1O)S(=O)(=O)O.[Na]
• Canonical SMILES: Oc1ccc(c(c1)O)/N=N/c1cc(ccc1O)S(=O)(=O)O.[Na]
• InChI: InChI=1S/C12H10N2O6S.Na/c15-7-1-3-9(12(17)5-7)13-14-10-6-8(21(18,19)20)2-4-11(10)16;/h1-6,15-17H,(H,18,19,20);/b14-13+
• InChIKey: NSRJKPVLFYGMNR-IERUDJENSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(E)-2-(2,4-dihydroxyphenyl)diazen-1-yl]-4-hydroxybenzene-1-sulfonic acid sodium
• IUPAC Traditional name: 3-[(E)-2-(2,4-dihydroxyphenyl)diazen-1-yl]-4-hydroxybenzenesulfonic acid sodium
• Synonyms: Mordant Red 5; Anthracene Chrome Red A

Database IDs

• CAS Number: 3564-26-9
• EC Number: 222-644-3
• MDL Number: MFCD00056115
• PubChem SID: 162225396
• PubChem CID: 71308390
• Color Index Number: 14290

CALCULATED PROPERTIES

• Acid pKa: -2.851634
• H Acceptors: 8
• H Donor: 4
• LogD (pH = 5.5): 0.26237458
• LogD (pH = 7.4): -0.21202621
• Log P: 0.4920984
• Molar Refractivity: 76.9422 cm^3
• Polarizability: 28.141268 Å^3
• Polar Surface Area: 139.78 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• German water hazard class: 3