4-acetamido-2-fluorobenzene-1-sulfonyl chloride

• ChemBase ID: 256063
• Molecular Formular: C8H7ClFNO3S
• Molecular Mass: 251.6624832
• Monoisotopic Mass: 250.98191999
• SMILES: S(=O)(=O)(c1c(cc(NC(=O)C)cc1)F)Cl
• Canonical SMILES: CC(=O)Nc1ccc(c(c1)F)S(=O)(=O)Cl
• InChI: InChI=1S/C8H7ClFNO3S/c1-5(12)11-6-2-3-8(7(10)4-6)15(9,13)14/h2-4H,1H3,(H,11,12)
• InChIKey: GJBDWQBDKZBGSY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-acetamido-2-fluorobenzene-1-sulfonyl chloride
• IUPAC Traditional name: 4-acetamido-2-fluorobenzenesulfonyl chloride
• Synonyms: 4-(acetylamino)-2-fluorobenzenesulfonyl chloride

Database IDs

• MDL Number: MFCD09043386
• PubChem SID: 164311973
• PubChem CID: 16771084

CALCULATED PROPERTIES

• Acid pKa: 13.049273
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.2999611
• LogD (pH = 7.4): 1.2999603
• Log P: 1.2999611
• Molar Refractivity: 55.3316 cm^3
• Polarizability: 21.160826 Å^3
• Polar Surface Area: 63.24 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 56 - 58°C
• Hydrophobicity(logP): -0.41

Product Information

• Purity: 95%