1-methyl-4-trifluoromethanesulfonylbenzene

• ChemBase ID: 292068
• Molecular Formular: C8H7F3O2S
• Molecular Mass: 224.2001896
• Monoisotopic Mass: 224.01188512
• SMILES: O=S(=O)(c1ccc(C)cc1)C(F)(F)F
• Canonical SMILES: FC(S(=O)(=O)c1ccc(cc1)C)(F)F
• InChI: InChI=1S/C8H7F3O2S/c1-6-2-4-7(5-3-6)14(12,13)8(9,10)11/h2-5H,1H3
• InChIKey: OYROYVXGFZPCGD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-4-trifluoromethanesulfonylbenzene
• IUPAC Traditional name: 1-methyl-4-trifluoromethanesulfonylbenzene
• Synonyms: 1-Methyl-4-((trifluoromethyl)sulfonyl)benzene

Database IDs

• CAS Number: 383-10-8
• MDL Number: MFCD00523749
• PubChem SID: 180677599
• PubChem CID: 882246

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.4353864
• LogD (pH = 7.4): 3.4353864
• Log P: 3.4353864
• Molar Refractivity: 44.9328 cm^3
• Polarizability: 17.562796 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%