1-nitro-4-[(4-nitrophenyl)sulfanyl]benzene

• ChemBase ID: 110809
• Molecular Formular: C12H8N2O4S
• Molecular Mass: 276.26792
• Monoisotopic Mass: 276.02047775
• SMILES: [O-][N+](=O)c1ccc(Sc2ccc(cc2)[N+](=O)[O-])cc1
• Canonical SMILES: [O-][N+](=O)c1ccc(cc1)Sc1ccc(cc1)[N+](=O)[O-]
• InChI: InChI=1S/C12H8N2O4S/c15-13(16)9-1-5-11(6-2-9)19-12-7-3-10(4-8-12)14(17)18/h1-8H
• InChIKey: ZZTJMQPRKBNGNX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-nitro-4-[(4-nitrophenyl)sulfanyl]benzene
• IUPAC Traditional name: benzene, 1,1'-thiobis(4-nitro-
• Synonyms: bis(p-NITROPHENYL)SULFIDE; 1-nitro-4-[(4-nitrophenyl)thio]benzene

Database IDs

• CAS Number: 1223-31-0
• MDL Number: MFCD00039745
• PubChem SID: 162096022
• PubChem CID: 14655

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.0419636
• LogD (pH = 7.4): 4.0419636
• Log P: 4.0419636
• Molar Refractivity: 73.3915 cm^3
• Polarizability: 26.728426 Å^3
• Polar Surface Area: 91.64 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 178 - 188°C
• Hydrophobicity(logP): 4.128

Product Information

• Purity: 95%

DETAILS

MP Biomedicals - 05216431

MP Biomedicals Rare Chemical collection