4-(4-nitrobenzenesulfonyl)aniline

• ChemBase ID: 85423
• Molecular Formular: C12H10N2O4S
• Molecular Mass: 278.2838
• Monoisotopic Mass: 278.03612781
• SMILES: S(=O)(=O)(c1ccc(cc1)N)c1ccc(cc1)[N+](=O)[O-]
• Canonical SMILES: Nc1ccc(cc1)S(=O)(=O)c1ccc(cc1)[N+](=O)[O-]
• InChI: InChI=1S/C12H10N2O4S/c13-9-1-5-11(6-2-9)19(17,18)12-7-3-10(4-8-12)14(15)16/h1-8H,13H2
• InChIKey: DMZVYFFBWHBWMO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-nitrobenzenesulfonyl)aniline
• IUPAC Traditional name: 4-(4-nitrobenzenesulfonyl)aniline
• Synonyms: 4-Amino-4'-nitrobiphenyl sulphone; 4-(4-Nitrophenylsulfonyl)aniline; 4-(4-nitrobenzenesulfonyl)aniline; 4-[(4-Nitrophenyl)sulfonyl]benzenamine; 4-(4-Nitrobenzenesulfonyl)phenylamine; 4-Nitro-4'-aminodiphenylsulfone; NSC 27185; 4-Nitro-4'-aminodiphenyl Sulfone; 4-(4-硝基苯基磺酰基)苯胺

Database IDs

• CAS Number: 1948-92-1
• MDL Number: MFCD00010648
• PubChem SID: 24854946; 162072539
• PubChem CID: 74762

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.0390313
• LogD (pH = 7.4): 2.0391374
• Log P: 2.0391388
• Molar Refractivity: 71.6153 cm^3
• Polarizability: 27.425539 Å^3
• Polar Surface Area: 105.98 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; DMSO
• Apperance: Yellow to Pale Orange Solid
• Melting Point: 169-171 °C(lit.); 170-172°C

Safety Information

• Storage Condition: Refrigerator, Under Inert Atmosphere
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37/39

Product Information

• Purity: 96%
• Linear Formula: O2NC6H4SO2C6H4NH2

DETAILS

Toronto Research Chemicals - N491550

An intermediate in the synthesis of the Daspone metabolite.