pentafluorophenyl 4-bromo-2-chlorobenzene-1-sulfonate

• ChemBase ID: 40342
• Molecular Formular: C12H3BrClF5O3S
• Molecular Mass: 437.564436
• Monoisotopic Mass: 435.85949574
• SMILES: S(=O)(=O)(Oc1c(c(c(c(c1F)F)F)F)F)c1c(cc(cc1)Br)Cl
• Canonical SMILES: Brc1ccc(c(c1)Cl)S(=O)(=O)Oc1c(F)c(F)c(c(c1F)F)F
• InChI: InChI=1S/C12H3BrClF5O3S/c13-4-1-2-6(5(14)3-4)23(20,21)22-12-10(18)8(16)7(15)9(17)11(12)19/h1-3H
• InChIKey: IJNHXVWTRCYNQH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: pentafluorophenyl 4-bromo-2-chlorobenzene-1-sulfonate
• IUPAC Traditional name: pentafluorophenyl 4-bromo-2-chlorobenzenesulfonate
• Synonyms: 2,3,4,5,6-Pentafluorophenyl 4-bromo-2-chlorobenzenesulfonate; 2,3,4,5,6-Pentafluorophenyl 4-bromo-2-chlorobenzenesulphonate 95%

Database IDs

• MDL Number: MFCD05975147
• PubChem SID: 162045105
• PubChem CID: 2783115

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 5.2763786
• LogD (pH = 7.4): 5.2763786
• Log P: 5.2763786
• Molar Refractivity: 74.45 cm^3
• Polarizability: 29.012789 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 88 - 89 °C; 88-89°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: >95%