4-acetamido-2-fluoro-5-nitrobenzene-1-sulfonyl chloride

• ChemBase ID: 241041
• Molecular Formular: C8H6ClFN2O5S
• Molecular Mass: 296.6600432
• Monoisotopic Mass: 295.9669982
• SMILES: S(=O)(=O)(c1cc([N+](=O)[O-])c(cc1F)NC(=O)C)Cl
• Canonical SMILES: CC(=O)Nc1cc(F)c(cc1[N+](=O)[O-])S(=O)(=O)Cl
• InChI: InChI=1S/C8H6ClFN2O5S/c1-4(13)11-6-2-5(10)8(18(9,16)17)3-7(6)12(14)15/h2-3H,1H3,(H,11,13)
• InChIKey: DKAQINXCUNJVEO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-acetamido-2-fluoro-5-nitrobenzene-1-sulfonyl chloride
• IUPAC Traditional name: 4-acetamido-2-fluoro-5-nitrobenzenesulfonyl chloride
• Synonyms: 4-acetamido-2-fluoro-5-nitrobenzene-1-sulfonyl chloride

Database IDs

• MDL Number: MFCD22578463
• PubChem SID: 164296951
• PubChem CID: 71756694

CALCULATED PROPERTIES

• Acid pKa: 11.031668
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.2399441
• LogD (pH = 7.4): 1.239849
• Log P: 1.2399453
• Molar Refractivity: 62.6563 cm^3
• Polarizability: 23.276196 Å^3
• Polar Surface Area: 109.06 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.743

Product Information

• Purity: 95%