N-(2-fluoro-5-nitrophenyl)-N-methanesulfonylmethanesulfonamide

• ChemBase ID: 42939
• Molecular Formular: C8H9FN2O6S2
• Molecular Mass: 312.2952632
• Monoisotopic Mass: 311.98860624
• SMILES: N(c1cc([N+](=O)[O-])ccc1F)(S(=O)(=O)C)S(=O)(=O)C
• Canonical SMILES: Fc1ccc(cc1N(S(=O)(=O)C)S(=O)(=O)C)[N+](=O)[O-]
• InChI: InChI=1S/C8H9FN2O6S2/c1-18(14,15)11(19(2,16)17)8-5-6(10(12)13)3-4-7(8)9/h3-5H,1-2H3
• InChIKey: FMNCWLZUNMZSGW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-fluoro-5-nitrophenyl)-N-methanesulfonylmethanesulfonamide
• IUPAC Traditional name: N-(2-fluoro-5-nitrophenyl)-N-methanesulfonylmethanesulfonamide
• Synonyms: N-(2-fluoro-5-nitrophenyl)-N-(methylsulfonyl)methanesulfonamide; N-(2-Fluoro-5-nitrophenyl)-N-(methylsulfonyl)-methanesulfonamide

Database IDs

• MDL Number: MFCD11840970
• PubChem SID: 162047702
• PubChem CID: 40148024

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -0.087281756
• LogD (pH = 7.4): -0.087281756
• Log P: -0.087281756
• Molar Refractivity: 63.4492 cm^3
• Polarizability: 25.471266 Å^3
• Polar Surface Area: 117.34 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 133 - 135 °C; 133-135°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%