4-(trifluoroacetamido)benzene-1-sulfonyl chloride

• ChemBase ID: 257156
• Molecular Formular: C8H5ClF3NO3S
• Molecular Mass: 287.6434096
• Monoisotopic Mass: 286.96307637
• SMILES: S(=O)(=O)(c1ccc(NC(=O)C(F)(F)F)cc1)Cl
• Canonical SMILES: O=C(C(F)(F)F)Nc1ccc(cc1)S(=O)(=O)Cl
• InChI: InChI=1S/C8H5ClF3NO3S/c9-17(15,16)6-3-1-5(2-4-6)13-7(14)8(10,11)12/h1-4H,(H,13,14)
• InChIKey: GPOVNGYOABSOFX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(trifluoroacetamido)benzene-1-sulfonyl chloride
• IUPAC Traditional name: 4-(trifluoroacetamido)benzenesulfonyl chloride
• Synonyms: 4-[(trifluoroacetyl)amino]benzenesulfonyl chloride

Database IDs

• MDL Number: MFCD11099595
• PubChem SID: 164313066
• PubChem CID: 21280582

CALCULATED PROPERTIES

• Acid pKa: 10.294205
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.2895813
• LogD (pH = 7.4): 2.2890618
• Log P: 2.2895877
• Molar Refractivity: 56.1254 cm^3
• Polarizability: 21.029234 Å^3
• Polar Surface Area: 63.24 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 152 - 154°C
• Hydrophobicity(logP): 0.298

Product Information

• Purity: 95%