1-(benzyloxy)-2-{[2-(benzyloxy)-5-nitrophenyl]disulfanyl}-4-nitrobenzene

• ChemBase ID: 162183
• Molecular Formular: C26H20N2O6S2
• Molecular Mass: 520.5768
• Monoisotopic Mass: 520.07627837
• SMILES: c1cc(c(cc1[N+](=O)[O-])SSc1cc(ccc1OCc1ccccc1)[N+](=O)[O-])OCc1ccccc1
• Canonical SMILES: [O-][N+](=O)c1ccc(c(c1)SSc1cc(ccc1OCc1ccccc1)[N+](=O)[O-])OCc1ccccc1
• InChI: InChI=1S/C26H20N2O6S2/c29-27(30)21-11-13-23(33-17-19-7-3-1-4-8-19)25(15-21)35-36-26-16-22(28(31)32)12-14-24(26)34-18-20-9-5-2-6-10-20/h1-16H,17-18H2
• InChIKey: HZHDOIRJIMRIDT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(benzyloxy)-2-{[2-(benzyloxy)-5-nitrophenyl]disulfanyl}-4-nitrobenzene
• IUPAC Traditional name: 1-(benzyloxy)-2-{[2-(benzyloxy)-5-nitrophenyl]disulfanyl}-4-nitrobenzene
• Synonyms: Bis[5-nitro-2-(phenylmethoxy)phenyl] Disulfide; Bis(2-benzyloxy-3-nitrophenyl)disulfide

Database IDs

• CAS Number: 37398-25-7
• PubChem SID: 162256318
• PubChem CID: 4985783

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 7.587317
• LogD (pH = 7.4): 7.587317
• Log P: 7.587317
• Molar Refractivity: 139.2612 cm^3
• Polarizability: 53.982246 Å^3
• Polar Surface Area: 110.1 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: Chloroform; Ethyl Acetate
• Apperance: Brown Solid
• Melting Point: 177.5-179.5°C