2-(benzyloxy)-4-{[3-(benzyloxy)-4-nitrophenyl]disulfanyl}-1-nitrobenzene

• ChemBase ID: 84984
• Molecular Formular: C26H20N2O6S2
• Molecular Mass: 520.5768
• Monoisotopic Mass: 520.07627837
• SMILES: [N+](=O)(c1c(cc(cc1)SSc1cc(c(cc1)[N+](=O)[O-])OCc1ccccc1)OCc1ccccc1)[O-]
• Canonical SMILES: [O-][N+](=O)c1ccc(cc1OCc1ccccc1)SSc1ccc(c(c1)OCc1ccccc1)[N+](=O)[O-]
• InChI: InChI=1S/C26H20N2O6S2/c29-27(30)23-13-11-21(15-25(23)33-17-19-7-3-1-4-8-19)35-36-22-12-14-24(28(31)32)26(16-22)34-18-20-9-5-2-6-10-20/h1-16H,17-18H2
• InChIKey: UEXYSDGTHTVURG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(benzyloxy)-4-{[3-(benzyloxy)-4-nitrophenyl]disulfanyl}-1-nitrobenzene
• IUPAC Traditional name: 2-(benzyloxy)-4-{[3-(benzyloxy)-4-nitrophenyl]disulfanyl}-1-nitrobenzene
• Synonyms: di[3-(benzyloxy)-4-nitrophenyl] disulphide

Database IDs

• MDL Number: MFCD00220470
• PubChem SID: 162072100
• PubChem CID: 4098842

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: 53.97846 Å^3
• Polar Surface Area: 110.1 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: false