1-(trifluoromethanesulfonylmethyl)-3,5-bis(trifluoromethyl)benzene

• ChemBase ID: 98173
• Molecular Formular: C10H5F9O2S
• Molecular Mass: 360.1961288
• Monoisotopic Mass: 359.98665438
• SMILES: FC(c1cc(cc(c1)CS(=O)(=O)C(F)(F)F)C(F)(F)F)(F)F
• Canonical SMILES: FC(c1cc(cc(c1)C(F)(F)F)CS(=O)(=O)C(F)(F)F)(F)F
• InChI: InChI=1S/C10H5F9O2S/c11-8(12,13)6-1-5(2-7(3-6)9(14,15)16)4-22(20,21)10(17,18)19/h1-3H,4H2
• InChIKey: VTBVTQYWSNXXNY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(trifluoromethanesulfonylmethyl)-3,5-bis(trifluoromethyl)benzene
• IUPAC Traditional name: 1-(trifluoromethanesulfonylmethyl)-3,5-bis(trifluoromethyl)benzene
• Synonyms: 1,3-Bis(trifluoromethyl)-5-{[(trifluoromethyl)sulphonyl]methyl}benzene; 3,5-Bis(trifluoromethyl)benzyl trifluoromethyl sulphone 97%

Database IDs

• CAS Number: 434957-15-0
• PubChem SID: 162084631
• PubChem CID: 23237347

CALCULATED PROPERTIES

• Acid pKa: 17.553919
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.4397984
• LogD (pH = 7.4): 4.4397984
• Log P: 4.4397984
• Molar Refractivity: 56.84 cm^3
• Polarizability: 21.15209 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 85-86°C

Safety Information

• Storage Warning: Harmful/Irritant