2-sulfonyl-1,4-bis(trifluoromethyl)benzene

• ChemBase ID: 797109
• Molecular Formular: C8H3F6O2S
• Molecular Mass: 277.1636392
• Monoisotopic Mass: 276.97579466
• SMILES: c1(c(ccc(c1)C(F)(F)F)C(F)(F)F)[S](=O)=O
• Canonical SMILES: O=[S](=O)c1cc(ccc1C(F)(F)F)C(F)(F)F
• InChI: InChI=1S/C8H4F6O2S/c9-7(10,11)4-1-2-5(8(12,13)14)6(3-4)17(15)16/h1-3,17H
• InChIKey: PCTJULSDDKCULP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-sulfonyl-1,4-bis(trifluoromethyl)benzene
• IUPAC Traditional name: 2-sulfonyl-1,4-bis(trifluoromethyl)benzene
• Synonyms: 2,5-Bis(trifluoroMethyl)benzene-1-sulfonyl

Database IDs

• CAS Number: 351003-22-0

CALCULATED PROPERTIES

• Acid pKa: 4.0365844
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.1957202
• LogD (pH = 7.4): 2.119774
• Log P: 2.9535
• Molar Refractivity: 46.8633 cm^3
• Polarizability: 17.550482 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%