2,4,6-trichlorophenyl 4-(trifluoromethoxy)benzene-1-sulfonate

• ChemBase ID: 44670
• Molecular Formular: C13H6Cl3F3O4S
• Molecular Mass: 421.6035496
• Monoisotopic Mass: 419.90044737
• SMILES: S(=O)(=O)(Oc1c(cc(cc1Cl)Cl)Cl)c1ccc(OC(F)(F)F)cc1
• Canonical SMILES: Clc1cc(Cl)c(c(c1)Cl)OS(=O)(=O)c1ccc(cc1)OC(F)(F)F
• InChI: InChI=1S/C13H6Cl3F3O4S/c14-7-5-10(15)12(11(16)6-7)23-24(20,21)9-3-1-8(2-4-9)22-13(17,18)19/h1-6H
• InChIKey: VNQQSSPRDOAJHA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12498724
• PubChem SID: 162049433
• PubChem CID: 45588437

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 6.433317
• LogD (pH = 7.4): 6.433317
• Log P: 6.433317
• Molar Refractivity: 78.4251 cm^3
• Polarizability: 32.700024 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 72 - 74 °C; 72-74°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%