1-(benzenesulfonyl)-4-nitrobenzene

• ChemBase ID: 302130
• Molecular Formular: C12H9NO4S
• Molecular Mass: 263.26916
• Monoisotopic Mass: 263.02522877
• SMILES: c1ccc(cc1)S(=O)(=O)c1ccc(cc1)[N+](=O)[O-]
• Canonical SMILES: O=S(=O)(c1ccccc1)c1ccc(cc1)[N+](=O)[O-]
• InChI: InChI=1S/C12H9NO4S/c14-13(15)10-6-8-12(9-7-10)18(16,17)11-4-2-1-3-5-11/h1-9H
• InChIKey: OECHJYYZMSUILG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(benzenesulfonyl)-4-nitrobenzene
• IUPAC Traditional name: 1-(benzenesulfonyl)-4-nitrobenzene
• Synonyms: 4-Nitrophenylsulfonylbenzene; Phenyl 4-nitrophenyl sulfone; 4-Nitrodiphenyl sulfone; 1-Nitro-4-(phenylsulfonyl)benzene; 4-硝基联苯砜

Database IDs

• CAS Number: 1146-39-0
• MDL Number: MFCD00043616
• Beilstein Number: 2055217

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.8680646
• LogD (pH = 7.4): 2.8680646
• Log P: 2.8680646
• Molar Refractivity: 65.9107 cm^3
• Polarizability: 26.26877 Å^3
• Polar Surface Area: 77.28 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 140-143°C

Safety Information

• TSCA Listed: 否

Product Information

• Purity: 98%