pentafluorophenyl 4-tert-butylbenzene-1-sulfonate

• ChemBase ID: 39866
• Molecular Formular: C16H13F5O3S
• Molecular Mass: 380.329636
• Monoisotopic Mass: 380.05055638
• SMILES: c1(c(c(c(c(c1F)F)F)F)F)OS(=O)(=O)c1ccc(C(C)(C)C)cc1
• Canonical SMILES: Fc1c(OS(=O)(=O)c2ccc(cc2)C(C)(C)C)c(F)c(c(c1F)F)F
• InChI: InChI=1S/C16H13F5O3S/c1-16(2,3)8-4-6-9(7-5-8)25(22,23)24-15-13(20)11(18)10(17)12(19)14(15)21/h4-7H,1-3H3
• InChIKey: QXSDJYBIOYZRSO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: pentafluorophenyl 4-tert-butylbenzene-1-sulfonate
• IUPAC Traditional name: pentafluorophenyl 4-tert-butylbenzenesulfonate
• Synonyms: 2,3,4,5,6-Pentafluorophenyl 4-(tert-butyl)-benzenesulfonate; 2,3,4,5,6-pentafluorophenyl 4-(tert-butyl)benzenesulphonate; 2,3,4,5,6-pentafluorophenyl 4-(tert-butyl)benzenesulfonate

Database IDs

• MDL Number: MFCD05975131
• PubChem SID: 161003173
• PubChem CID: 2783107

CALCULATED PROPERTIES

• Lipinski's Rule of Five: false
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 5.4486375
• LogD (pH = 7.4): 5.4486375
• Log P: 5.4486375
• Molar Refractivity: 80.6883 cm^3
• Polarizability: 30.842861 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 4

PROPERTIES

Physical Property

• Melting Point: 93 - 95 °C; 93-95°C

Safety Information

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

Product Information

• Purity: >95%