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

• ChemBase ID: 44676
• Molecular Formular: C12H6Cl3FO3S
• Molecular Mass: 355.5966432
• Monoisotopic Mass: 353.90872631
• SMILES: S(=O)(=O)(Oc1c(cc(cc1Cl)Cl)Cl)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)S(=O)(=O)Oc1c(Cl)cc(cc1Cl)Cl
• InChI: InChI=1S/C12H6Cl3FO3S/c13-7-5-10(14)12(11(15)6-7)19-20(17,18)9-3-1-8(16)2-4-9/h1-6H
• InChIKey: KCXQJFBOZVITBG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12498729
• PubChem SID: 162049439
• PubChem CID: 45588442

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: 30.32699 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 114 - 116 °C; 114-116°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%