pentafluorophenyl 2,4,6-trimethylbenzene-1-sulfonate

• ChemBase ID: 40157
• Molecular Formular: C15H11F5O3S
• Molecular Mass: 366.303056
• Monoisotopic Mass: 366.03490631
• SMILES: S(=O)(=O)(Oc1c(c(c(c(c1F)F)F)F)F)c1c(cc(cc1C)C)C
• Canonical SMILES: Cc1cc(C)c(c(c1)C)S(=O)(=O)Oc1c(F)c(F)c(c(c1F)F)F
• InChI: InChI=1S/C15H11F5O3S/c1-6-4-7(2)15(8(3)5-6)24(21,22)23-14-12(19)10(17)9(16)11(18)13(14)20/h4-5H,1-3H3
• InChIKey: WHMSVBXYAVAYQY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: pentafluorophenyl 2,4,6-trimethylbenzene-1-sulfonate
• IUPAC Traditional name: pentafluorophenyl 2,4,6-trimethylbenzenesulfonate
• Synonyms: 2,3,4,5,6-Pentafluorophenyl 2,4,6-trimethylbenzenesulfonate; 2,3,4,5,6-Pentafluorophenyl 2,4,6-trimethylbenzenesulphonate

Database IDs

• MDL Number: MFCD05975138
• PubChem SID: 162044920
• PubChem CID: 577239

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 5.4438457
• LogD (pH = 7.4): 5.4438457
• Log P: 5.4438457
• Molar Refractivity: 77.146 cm^3
• Polarizability: 28.922802 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 66 - 67 °C

Safety Information

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

Product Information

• Purity: >95%