2-methoxy-4-[(3-methoxy-4-nitrophenyl)disulfanyl]-1-nitrobenzene

• ChemBase ID: 85007
• Molecular Formular: C14H12N2O6S2
• Molecular Mass: 368.38488
• Monoisotopic Mass: 368.01367811
• SMILES: [N+](=O)(c1c(cc(cc1)SSc1cc(c(cc1)[N+](=O)[O-])OC)OC)[O-]
• Canonical SMILES: COc1cc(SSc2ccc(c(c2)OC)[N+](=O)[O-])ccc1[N+](=O)[O-]
• InChI: InChI=1S/C14H12N2O6S2/c1-21-13-7-9(3-5-11(13)15(17)18)23-24-10-4-6-12(16(19)20)14(8-10)22-2/h3-8H,1-2H3
• InChIKey: URYGRGFXNGGDPK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00220542
• PubChem SID: 162072123
• PubChem CID: 3636279

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 4.138371
• LogD (pH = 7.4): 4.138371
• Log P: 4.138371
• Molar Refractivity: 90.036 cm^3
• Polarizability: 34.910614 Å^3
• Polar Surface Area: 110.1 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true