4-[(E)-2-(2,4-dihydroxyphenyl)diazen-1-yl]benzene-1-sulfonic acid

• ChemBase ID: 120434
• Molecular Formular: C12H10N2O5S
• Molecular Mass: 294.2832
• Monoisotopic Mass: 294.03104243
• SMILES: S(=O)(=O)(c1ccc(/N=N/c2c(cc(cc2)O)O)cc1)O
• Canonical SMILES: Oc1ccc(c(c1)O)/N=N/c1ccc(cc1)S(=O)(=O)O
• InChI: InChI=1S/C12H10N2O5S/c15-9-3-6-11(12(16)7-9)14-13-8-1-4-10(5-2-8)20(17,18)19/h1-7,15-16H,(H,17,18,19)/b14-13+
• InChIKey: MHKGJUOEEHNBLE-BUHFOSPRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(E)-2-(2,4-dihydroxyphenyl)diazen-1-yl]benzene-1-sulfonic acid
• IUPAC Traditional name: 4-[(E)-2-(2,4-dihydroxyphenyl)diazen-1-yl]benzenesulfonic acid
• Synonyms: (E)-4-((2,4-dihydroxyphenyl)diazenyl)benzenesulfonic acid

Database IDs

• PubChem SID: 162214787
• PubChem CID: 5798594

CALCULATED PROPERTIES

• Acid pKa: -4.5616384
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): 0.5761284
• LogD (pH = 7.4): 0.5465659
• Log P: 0.8871477
• Molar Refractivity: 74.9613 cm^3
• Polarizability: 27.468767 Å^3
• Polar Surface Area: 119.55 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true