1-nitro-4-(4-nitrobenzenesulfonyl)benzene

• ChemBase ID: 295693
• Molecular Formular: C12H8N2O6S
• Molecular Mass: 308.26672
• Monoisotopic Mass: 308.01030699
• SMILES: c1cc(ccc1[N+](=O)[O-])S(=O)(=O)c1ccc(cc1)[N+](=O)[O-]
• Canonical SMILES: O=S(=O)(c1ccc(cc1)[N+](=O)[O-])c1ccc(cc1)[N+](=O)[O-]
• InChI: InChI=1S/C12H8N2O6S/c15-13(16)9-1-5-11(6-2-9)21(19,20)12-7-3-10(4-8-12)14(17)18/h1-8H
• InChIKey: BVHNGWRPAFKGFP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-nitro-4-(4-nitrobenzenesulfonyl)benzene
• IUPAC Traditional name: 1-nitro-4-(4-nitrobenzenesulfonyl)benzene
• Synonyms: 4-Nitrophenyl sulfone; Bis(4-nitrophenyl) sulfone; 双(对硝基苯)硫砜

Database IDs

• CAS Number: 1156-50-9
• EC Number: 214-589-9
• MDL Number: MFCD00010447
• PubChem SID: 180681224
• PubChem CID: 70871

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 2.8080487
• LogD (pH = 7.4): 2.8080487
• Log P: 2.8080487
• Molar Refractivity: 72.2312 cm^3
• Polarizability: 28.252659 Å^3
• Polar Surface Area: 120.42 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 252-255°C

Safety Information

• RTECS: WR4700000
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 是
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 95%