1-(benzenesulfonyl)-4-fluoro-2-nitrobenzene

• ChemBase ID: 22554
• Molecular Formular: C12H8FNO4S
• Molecular Mass: 281.2596232
• Monoisotopic Mass: 281.01580696
• SMILES: c1(c(ccc(c1)F)S(=O)(=O)c1ccccc1)[N+](=O)[O-]
• Canonical SMILES: Fc1ccc(c(c1)[N+](=O)[O-])S(=O)(=O)c1ccccc1
• InChI: InChI=1S/C12H8FNO4S/c13-9-6-7-12(11(8-9)14(15)16)19(17,18)10-4-2-1-3-5-10/h1-8H
• InChIKey: KXQYERJUTXJUBS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(benzenesulfonyl)-4-fluoro-2-nitrobenzene
• IUPAC Traditional name: 1-(benzenesulfonyl)-4-fluoro-2-nitrobenzene
• Synonyms: 5-Fluoro-2-phenylsulfonylnitrobenzene

Database IDs

• MDL Number: MFCD09997081
• PubChem SID: 160985861
• PubChem CID: 378892

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.0107665
• LogD (pH = 7.4): 3.0107665
• Log P: 3.0107665
• Molar Refractivity: 67.1313 cm^3
• Polarizability: 26.016487 Å^3
• Polar Surface Area: 79.96 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false