pentafluorophenyl 2,4,6-tris(propan-2-yl)benzene-1-sulfonate

• ChemBase ID: 40341
• Molecular Formular: C21H23F5O3S
• Molecular Mass: 450.462536
• Monoisotopic Mass: 450.1288067
• SMILES: S(=O)(=O)(c1c(cc(cc1C(C)C)C(C)C)C(C)C)Oc1c(c(c(c(c1F)F)F)F)F
• Canonical SMILES: CC(c1cc(cc(c1S(=O)(=O)Oc1c(F)c(F)c(c(c1F)F)F)C(C)C)C(C)C)C
• InChI: InChI=1S/C21H23F5O3S/c1-9(2)12-7-13(10(3)4)21(14(8-12)11(5)6)30(27,28)29-20-18(25)16(23)15(22)17(24)19(20)26/h7-11H,1-6H3
• InChIKey: WIIABLQTWRDMEW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: pentafluorophenyl 2,4,6-tris(propan-2-yl)benzene-1-sulfonate
• IUPAC Traditional name: pentafluorophenyl 2,4,6-triisopropylbenzenesulfonate
• Synonyms: 2,3,4,5,6-pentafluorophenyl 2,4,6-triisopropylbenzenesulphonate; 2,3,4,5,6-Pentafluorophenyl 2,4,6-triisopropylbenzenesulfonate

Database IDs

• MDL Number: MFCD05975146
• PubChem SID: 162045104
• PubChem CID: 2783114

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 7.638609
• LogD (pH = 7.4): 7.638609
• Log P: 7.638609
• Molar Refractivity: 104.5948 cm^3
• Polarizability: 39.717503 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 42 - 43 °C; 42-43°C

Safety Information

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

Product Information

• Purity: >95%