4-[2-(2,4-dihydroxyphenyl)diazen-1-yl]-3-hydroxynaphthalene-1-sulfonic acid

• ChemBase ID: 106866
• Molecular Formular: C16H12N2O6S
• Molecular Mass: 360.34128
• Monoisotopic Mass: 360.04160711
• SMILES: Oc1ccc(/N=N/c2c(O)cc(c3c2cccc3)S(=O)(=O)O)c(O)c1
• Canonical SMILES: Oc1ccc(c(c1)O)/N=N/c1c(O)cc(c2c1cccc2)S(=O)(=O)O
• InChI: InChI=1S/C16H12N2O6S/c19-9-5-6-12(13(20)7-9)17-18-16-11-4-2-1-3-10(11)15(8-14(16)21)25(22,23)24/h1-8,19-21H,(H,22,23,24)
• InChIKey: JQBUVPRAKRZKRZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[2-(2,4-dihydroxyphenyl)diazen-1-yl]-3-hydroxynaphthalene-1-sulfonic acid
• IUPAC Traditional name: 4-[2-(2,4-dihydroxyphenyl)diazen-1-yl]-3-hydroxynaphthalene-1-sulfonic acid
• Synonyms: 1-(2,4-DIHYDROXYPHENYLAZO)-2-NAPHTHOL-4-SULFONIC ACID

Database IDs

• PubChem SID: 162105733
• PubChem CID: 6081204

CALCULATED PROPERTIES

• Acid pKa: -2.4878044
• H Acceptors: 8
• H Donor: 4
• LogD (pH = 5.5): 1.2497599
• LogD (pH = 7.4): 0.7234117
• Log P: 1.589067
• Molar Refractivity: 93.3924 cm^3
• Polarizability: 35.51768 Å^3
• Polar Surface Area: 139.78 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05201682

MP Biomedicals Rare Chemical collection