1-nitro-2-(phenyldisulfanyl)benzene

• ChemBase ID: 80349
• Molecular Formular: C12H9NO2S2
• Molecular Mass: 263.33536
• Monoisotopic Mass: 263.00747053
• SMILES: [N+](=O)(c1ccccc1SSc1ccccc1)[O-]
• Canonical SMILES: [O-][N+](=O)c1ccccc1SSc1ccccc1
• InChI: InChI=1S/C12H9NO2S2/c14-13(15)11-8-4-5-9-12(11)17-16-10-6-2-1-3-7-10/h1-9H
• InChIKey: DTJAGTICEIDTLJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-nitro-2-(phenyldisulfanyl)benzene
• IUPAC Traditional name: 1-nitro-2-(phenyldisulfanyl)benzene
• Synonyms: 2-Nitrophenyl phenyl disulphide

Database IDs

• MDL Number: MFCD00435368
• PubChem SID: 162067469
• PubChem CID: 2776027

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.513729
• LogD (pH = 7.4): 4.513729
• Log P: 4.513729
• Molar Refractivity: 69.7849 cm^3
• Polarizability: 27.89256 Å^3
• Polar Surface Area: 45.82 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true