4,5-dihydroxy-1-(2-phenyldiazen-1-yl)naphthalene-2,7-disulfonic acid

• ChemBase ID: 109436
• Molecular Formular: C16H12N2O8S2
• Molecular Mass: 424.40508
• Monoisotopic Mass: 424.00350735
• SMILES: Oc1cc(cc2c1c(O)cc(c2/N=N/c1ccccc1)S(=O)(=O)O)S(=O)(=O)O
• Canonical SMILES: Oc1cc(c(c2c1c(O)cc(c2)S(=O)(=O)O)/N=N/c1ccccc1)S(=O)(=O)O
• InChI: InChI=1S/C16H12N2O8S2/c19-12-7-10(27(21,22)23)6-11-15(12)13(20)8-14(28(24,25)26)16(11)18-17-9-4-2-1-3-5-9/h1-8,19-20H,(H,21,22,23)(H,24,25,26)
• InChIKey: NWHJTZDGPNYIAF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,5-dihydroxy-1-(2-phenyldiazen-1-yl)naphthalene-2,7-disulfonic acid
• IUPAC Traditional name: 4,5-dihydroxy-1-(2-phenyldiazen-1-yl)naphthalene-2,7-disulfonic acid
• Synonyms: BENZENEAZOCHROMOTROPIC ACID SODIUM SALT

Database IDs

• CAS Number: 548-80-1
• PubChem SID: 162096252
• PubChem CID: 71299773

CALCULATED PROPERTIES

• Acid pKa: -2.9949164
• H Acceptors: 10
• H Donor: 4
• LogD (pH = 5.5): -1.6405631
• LogD (pH = 7.4): -2.1454806
• Log P: -0.9728321
• Molar Refractivity: 102.034 cm^3
• Polarizability: 39.60571 Å^3
• Polar Surface Area: 173.92 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05211062

MP Biomedicals Rare Chemical collection