3-fluoro-2-nitrobenzene-1-sulfonamide

• ChemBase ID: 247442
• Molecular Formular: C6H5FN2O4S
• Molecular Mass: 220.1783032
• Monoisotopic Mass: 219.99540587
• SMILES: S(=O)(=O)(c1c([N+](=O)[O-])c(F)ccc1)N
• Canonical SMILES: [O-][N+](=O)c1c(F)cccc1S(=O)(=O)N
• InChI: InChI=1S/C6H5FN2O4S/c7-4-2-1-3-5(14(8,12)13)6(4)9(10)11/h1-3H,(H2,8,12,13)
• InChIKey: QTSRHPKNZCCTQF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-fluoro-2-nitrobenzene-1-sulfonamide
• IUPAC Traditional name: 3-fluoro-2-nitrobenzenesulfonamide
• Synonyms: 3-fluoro-2-nitrobenzene-1-sulfonamide

Database IDs

• MDL Number: MFCD16044947
• PubChem SID: 164303352
• PubChem CID: 61068051

CALCULATED PROPERTIES

• Acid pKa: 7.951444
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.6606047
• LogD (pH = 7.4): 0.56814057
• Log P: 0.6619627
• Molar Refractivity: 45.757 cm^3
• Polarizability: 17.500463 Å^3
• Polar Surface Area: 105.98 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.325

Product Information

• Purity: 95%