pentafluorophenyl 4-methoxybenzene-1-sulfonate

• ChemBase ID: 39862
• Molecular Formular: C13H7F5O4S
• Molecular Mass: 354.249296
• Monoisotopic Mass: 353.9985208
• SMILES: c1(c(c(c(c(c1F)F)F)F)F)OS(=O)(=O)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)S(=O)(=O)Oc1c(F)c(F)c(c(c1F)F)F
• InChI: InChI=1S/C13H7F5O4S/c1-21-6-2-4-7(5-3-6)23(19,20)22-13-11(17)9(15)8(14)10(16)12(13)18/h2-5H,1H3
• InChIKey: BBTCYIYILYPZCB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: pentafluorophenyl 4-methoxybenzene-1-sulfonate
• IUPAC Traditional name: pentafluorophenyl 4-methoxybenzenesulfonate
• Synonyms: 2,3,4,5,6-Pentafluorophenyl 4-methoxybenzenesulfonate; 2,3,4,5,6-pentafluorophenyl 4-methoxybenzenesulphonate

Database IDs

• CAS Number: 663175-94-8
• MDL Number: MFCD05975127
• PubChem SID: 161003169
• PubChem CID: 2783103

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.7459102
• LogD (pH = 7.4): 3.7459102
• Log P: 3.7459102
• Molar Refractivity: 68.4856 cm^3
• Polarizability: 26.337812 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 58 - 60 °C; 58-60°C

Safety Information

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

Product Information

• Purity: >95%