3-hydroxy-4-[2-(naphthalen-1-yl)diazen-1-yl]naphthalene-2,7-disulfonic acid

• ChemBase ID: 107262
• Molecular Formular: C20H14N2O7S2
• Molecular Mass: 458.46436
• Monoisotopic Mass: 458.0242428
• SMILES: Oc1c(/N=N/c2cccc3c2cccc3)c2c(cc(cc2)S(=O)(=O)O)cc1S(=O)(=O)O
• Canonical SMILES: Oc1c(/N=N/c2cccc3c2cccc3)c2ccc(cc2cc1S(=O)(=O)O)S(=O)(=O)O
• InChI: InChI=1S/C20H14N2O7S2/c23-20-18(31(27,28)29)11-13-10-14(30(24,25)26)8-9-16(13)19(20)22-21-17-7-3-5-12-4-1-2-6-15(12)17/h1-11,23H,(H,24,25,26)(H,27,28,29)
• InChIKey: AIOLRLMFOWGSPL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-hydroxy-4-[2-(naphthalen-1-yl)diazen-1-yl]naphthalene-2,7-disulfonic acid
• IUPAC Traditional name: 3-hydroxy-4-[2-(naphthalen-1-yl)diazen-1-yl]naphthalene-2,7-disulfonic acid
• Synonyms: BORDEAUX RED

Database IDs

• CAS Number: 5858-33-3
• PubChem SID: 162094867
• PubChem CID: 5473444

CALCULATED PROPERTIES

• Acid pKa: -2.8834307
• H Acceptors: 9
• H Donor: 3
• LogD (pH = 5.5): 0.31352416
• LogD (pH = 7.4): 0.311753
• Log P: 0.9594485
• Molar Refractivity: 116.503296 cm^3
• Polarizability: 46.356976 Å^3
• Polar Surface Area: 153.69 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05203097

MP Biomedicals Rare Chemical collection