3-fluoro-5-nitrobenzene-1-sulfonamide

• ChemBase ID: 261660
• Molecular Formular: C6H5FN2O4S
• Molecular Mass: 220.1783032
• Monoisotopic Mass: 219.99540587
• SMILES: S(=O)(=O)(c1cc([N+](=O)[O-])cc(c1)F)N
• Canonical SMILES: Fc1cc(cc(c1)S(=O)(=O)N)[N+](=O)[O-]
• InChI: InChI=1S/C6H5FN2O4S/c7-4-1-5(9(10)11)3-6(2-4)14(8,12)13/h1-3H,(H2,8,12,13)
• InChIKey: NGLZODITESTMCJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-fluoro-5-nitrobenzene-1-sulfonamide
• IUPAC Traditional name: 3-fluoro-5-nitrobenzenesulfonamide
• Synonyms: 3-fluoro-5-nitrobenzene-1-sulfonamide

Database IDs

• MDL Number: MFCD12912947
• PubChem SID: 164317570
• PubChem CID: 45791862

CALCULATED PROPERTIES

• Acid pKa: 8.881333
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.6618028
• LogD (pH = 7.4): 0.6494894
• Log P: 0.6619627
• Molar Refractivity: 45.757 cm^3
• Polarizability: 17.495476 Å^3
• Polar Surface Area: 105.98 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 184 - 186°C
• Hydrophobicity(logP): 0.805

Product Information

• Purity: 95%