1-fluoro-4-trifluoromethanesulfonylbenzene

• ChemBase ID: 255362
• Molecular Formular: C7H4F4O2S
• Molecular Mass: 228.1640728
• Monoisotopic Mass: 227.98681325
• SMILES: S(=O)(=O)(C(F)(F)F)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)S(=O)(=O)C(F)(F)F
• InChI: InChI=1S/C7H4F4O2S/c8-5-1-3-6(4-2-5)14(12,13)7(9,10)11/h1-4H
• InChIKey: GYGWKIHINPEOAM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-fluoro-4-trifluoromethanesulfonylbenzene
• IUPAC Traditional name: 1-fluoro-4-trifluoromethanesulfonylbenzene
• Synonyms: 1-fluoro-4-[(trifluoromethyl)sulfonyl]benzene

Database IDs

• MDL Number: MFCD00474658
• PubChem SID: 164311272
• PubChem CID: 3685201

CALCULATED PROPERTIES

• Polarizability: 15.7832 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.064667
• LogD (pH = 7.4): 3.064667
• Log P: 3.064667
• Molar Refractivity: 40.108 cm^3

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.879

Product Information

• Purity: 95%