2,4,6-trichlorophenyl 2-fluorobenzene-1-sulfonate

• ChemBase ID: 44675
• Molecular Formular: C12H6Cl3FO3S
• Molecular Mass: 355.5966432
• Monoisotopic Mass: 353.90872631
• SMILES: S(=O)(=O)(Oc1c(cc(cc1Cl)Cl)Cl)c1c(F)cccc1
• Canonical SMILES: Clc1cc(Cl)c(c(c1)Cl)OS(=O)(=O)c1ccccc1F
• InChI: InChI=1S/C12H6Cl3FO3S/c13-7-5-8(14)12(9(15)6-7)19-20(17,18)11-4-2-1-3-10(11)16/h1-6H
• InChIKey: JARSIEXAOYJGNW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4,6-trichlorophenyl 2-fluorobenzene-1-sulfonate
• IUPAC Traditional name: 2,4,6-trichlorophenyl 2-fluorobenzenesulfonate
• Synonyms: 2,4,6-Trichlorophenyl 2-fluorobenzenesulfonate

Database IDs

• MDL Number: MFCD12498728
• PubChem SID: 162049438
• PubChem CID: 45588441

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 5.1449075
• LogD (pH = 7.4): 5.1449075
• Log P: 5.1449075
• Molar Refractivity: 75.5712 cm^3
• Polarizability: 30.328682 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 91 - 93 °C; 91-93°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%