2,4,6-trichlorophenyl 3-(trifluoromethyl)benzene-1-sulfonate

• ChemBase ID: 44669
• Molecular Formular: C13H6Cl3F3O3S
• Molecular Mass: 405.6041496
• Monoisotopic Mass: 403.90553275
• SMILES: S(=O)(=O)(Oc1c(cc(cc1Cl)Cl)Cl)c1cc(C(F)(F)F)ccc1
• Canonical SMILES: Clc1cc(Cl)c(c(c1)Cl)OS(=O)(=O)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C13H6Cl3F3O3S/c14-8-5-10(15)12(11(16)6-8)22-23(20,21)9-3-1-2-7(4-9)13(17,18)19/h1-6H
• InChIKey: QQSCBHIFJGHKLD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4,6-trichlorophenyl 3-(trifluoromethyl)benzene-1-sulfonate
• IUPAC Traditional name: 2,4,6-trichlorophenyl 3-(trifluoromethyl)benzenesulfonate
• Synonyms: 2,4,6-Trichlorophenyl 3-(trifluoromethyl)-benzenesulfonate; 2,4,6-trichlorophenyl 3-(trifluoromethyl)benzenesulfonate

Database IDs

• MDL Number: MFCD12498723
• PubChem SID: 162049432
• PubChem CID: 45588436

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 5.880054
• LogD (pH = 7.4): 5.880054
• Log P: 5.880054
• Molar Refractivity: 81.3285 cm^3
• Polarizability: 31.90863 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 112 - 114 °C; 112-114°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%