4-(4-nitrobenzenesulfonyl)(2H4)aniline

• ChemBase ID: 175184
• Molecular Formular: C12H10N2O4S
• Molecular Mass: 278.2838
• Monoisotopic Mass: 278.03612781
• SMILES: c1cc(ccc1S(=O)(=O)c1ccc(cc1)[N+](=O)[O-])N
• 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)(^2H₄)aniline
• IUPAC Traditional name: 4-(4-nitrobenzenesulfonyl)(^2H₄)aniline
• Synonyms: 4-(4-nitrobenzenesulfonyl)aniline-d4; 4-[(4-Nitrophenyl)sulfonyl]benzenamine-d4; 4-(4-Nitrobenzenesulfonyl)phenylamine-d4; 4-Nitro-4'-aminodiphenylsulfone-d4; NSC 27185-d5; 4-Nitro-4'-aminodiphenyl-d4 Sulfone

Database IDs

• PubChem SID: 164231094
• PubChem CID: 71751041

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: 27.449589 Å^3
• Polar Surface Area: 105.98 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform,
• Apperance: Yellow Solid

DETAILS

Toronto Research Chemicals - N491552

An intermediate in the synthesis of the Daspone metabolite.