pentafluorophenyl 4-bromobenzene-1-sulfonate

• ChemBase ID: 40337
• Molecular Formular: C12H4BrF5O3S
• Molecular Mass: 403.119376
• Monoisotopic Mass: 401.89846809
• SMILES: c1(c(c(c(c(c1F)F)F)F)F)OS(=O)(=O)c1ccc(cc1)Br
• Canonical SMILES: Brc1ccc(cc1)S(=O)(=O)Oc1c(F)c(F)c(c(c1F)F)F
• InChI: InChI=1S/C12H4BrF5O3S/c13-5-1-3-6(4-2-5)22(19,20)21-12-10(17)8(15)7(14)9(16)11(12)18/h1-4H
• InChIKey: IONOZWRFKSEFLN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: pentafluorophenyl 4-bromobenzene-1-sulfonate
• IUPAC Traditional name: pentafluorophenyl 4-bromobenzenesulfonate
• Synonyms: 2,3,4,5,6-Pentafluorophenyl 4-bromobenzenesulfonate; 2,3,4,5,6-Pentafluorophenyl 4-bromobenzenesulphonate

Database IDs

• CAS Number: 848649-38-7
• MDL Number: MFCD00404028
• PubChem SID: 162045100
• PubChem CID: 2782924

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.672334
• LogD (pH = 7.4): 4.672334
• Log P: 4.672334
• Molar Refractivity: 69.6452 cm^3
• Polarizability: 26.96727 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 66 - 68 °C; 66-68°C

Safety Information

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

Product Information

• Purity: >95%