4-fluoro-3-trifluoromethanesulfonylbenzene-1-sulfonamide

• ChemBase ID: 169264
• Molecular Formular: C7H5F4NO4S2
• Molecular Mass: 307.2425128
• Monoisotopic Mass: 306.95961253
• SMILES: c1c(cc(c(c1)F)S(=O)(=O)C(F)(F)F)S(=O)(=O)N
• Canonical SMILES: Fc1ccc(cc1S(=O)(=O)C(F)(F)F)S(=O)(=O)N
• InChI: InChI=1S/C7H5F4NO4S2/c8-5-2-1-4(18(12,15)16)3-6(5)17(13,14)7(9,10)11/h1-3H,(H2,12,15,16)
• InChIKey: JOESWBMGEGYULU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-fluoro-3-trifluoromethanesulfonylbenzene-1-sulfonamide
• IUPAC Traditional name: 4-fluoro-3-trifluoromethanesulfonylbenzenesulfonamide
• Synonyms: 4-Fluoro-3-[(trifluoromethyl)sulfonyl]benzenesulfonamide; 4-Fluoro-3-((trifluoromethyl)sulfonyl)benzenesulfonamide

Database IDs

• CAS Number: 1027345-08-9
• PubChem SID: 162263396
• PubChem CID: 25058452

CALCULATED PROPERTIES

• Acid pKa: 9.324727
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.6706401
• LogD (pH = 7.4): 1.6661519
• Log P: 1.6706977
• Molar Refractivity: 52.2659 cm^3
• Polarizability: 21.326263 Å^3
• Polar Surface Area: 94.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dichloromethane; DMSO; Ethanol; Methanol
• Apperance: Tan Solid

Product Information

• Purity: 95+%

DETAILS

Toronto Research Chemicals - F595980

An intermediate in the production of anticancer drugs

REFERENCES

• Park, C., et al.: J. Med. Chem., 51, 6902 (2008)