4-[2-(4-hydroxyphenyl)diazen-1-yl]benzene-1-sulfonic acid

• ChemBase ID: 109321
• Molecular Formular: C12H10N2O4S
• Molecular Mass: 278.2838
• Monoisotopic Mass: 278.03612781
• SMILES: Oc1ccc(cc1)/N=N/c1ccc(cc1)S(=O)(=O)O
• Canonical SMILES: Oc1ccc(cc1)/N=N/c1ccc(cc1)S(=O)(=O)O
• InChI: InChI=1S/C12H10N2O4S/c15-11-5-1-9(2-6-11)13-14-10-3-7-12(8-4-10)19(16,17)18/h1-8,15H,(H,16,17,18)
• InChIKey: CNYMBHPFLJWLJW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[2-(4-hydroxyphenyl)diazen-1-yl]benzene-1-sulfonic acid
• IUPAC Traditional name: 4-[2-(4-hydroxyphenyl)diazen-1-yl]benzenesulfonic acid
• Synonyms: p-HYDROXYAZOBENZENE-p'-SULFONIC ACID

Database IDs

• CAS Number: 98-67-9
• EC Number: 202-691-6
• PubChem SID: 162094770
• PubChem CID: 5354226

CALCULATED PROPERTIES

• Acid pKa: -2.6949127
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.87956494
• LogD (pH = 7.4): 0.8398681
• Log P: 1.3733613
• Molar Refractivity: 72.9804 cm^3
• Polarizability: 26.806908 Å^3
• Polar Surface Area: 99.32 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• RTECS: DB6970000

DETAILS

MP Biomedicals - 05210614

MP Biomedicals Rare Chemical collection