1,2,4-trifluoro-5-methanesulfonylbenzene

• ChemBase ID: 291021
• Molecular Formular: C7H5F3O2S
• Molecular Mass: 210.1736096
• Monoisotopic Mass: 209.99623506
• SMILES: O=S(=O)(c1c(F)cc(F)c(F)c1)C
• Canonical SMILES: Fc1cc(c(cc1F)F)S(=O)(=O)C
• InChI: InChI=1S/C7H5F3O2S/c1-13(11,12)7-3-5(9)4(8)2-6(7)10/h2-3H,1H3
• InChIKey: YEDVSIZGMYQNOU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,2,4-trifluoro-5-methanesulfonylbenzene
• IUPAC Traditional name: 1,2,4-trifluoro-5-methanesulfonylbenzene
• Synonyms: 1,2,4-Trifluoro-5-(methylsulfonyl)benzene

Database IDs

• CAS Number: 845616-49-1
• PubChem SID: 180676552
• PubChem CID: 46739396

CALCULATED PROPERTIES

• Acid pKa: 19.535437
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.2416601
• LogD (pH = 7.4): 1.2416601
• Log P: 1.2416601
• Molar Refractivity: 40.7108 cm^3
• Polarizability: 15.7535925 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%