4-acetamido-2,6-difluorobenzene-1-sulfonyl chloride

• ChemBase ID: 279094
• Molecular Formular: C8H6ClF2NO3S
• Molecular Mass: 269.6529464
• Monoisotopic Mass: 268.97249818
• SMILES: S(=O)(=O)(c1c(cc(cc1F)NC(=O)C)F)Cl
• Canonical SMILES: CC(=O)Nc1cc(F)c(c(c1)F)S(=O)(=O)Cl
• InChI: InChI=1S/C8H6ClF2NO3S/c1-4(13)12-5-2-6(10)8(7(11)3-5)16(9,14)15/h2-3H,1H3,(H,12,13)
• InChIKey: SFDWFPSMCYIUJU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-acetamido-2,6-difluorobenzene-1-sulfonyl chloride
• IUPAC Traditional name: 4-acetamido-2,6-difluorobenzenesulfonyl chloride
• Synonyms: 4-acetamido-2,6-difluorobenzene-1-sulfonyl chloride

Database IDs

• MDL Number: MFCD09050857
• PubChem SID: 164335004
• PubChem CID: 16778373

CALCULATED PROPERTIES

• Acid pKa: 12.74433
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.4426631
• LogD (pH = 7.4): 1.4426612
• Log P: 1.4426631
• Molar Refractivity: 55.548 cm^3
• Polarizability: 21.029232 Å^3
• Polar Surface Area: 63.24 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 133 - 135°C
• Hydrophobicity(logP): -0.177

Product Information

• Purity: 95%