pentafluorophenyl ethene-1-sulfonate

• ChemBase ID: 41510
• Molecular Formular: C8H3F5O3S
• Molecular Mass: 274.164636
• Monoisotopic Mass: 273.97230606
• SMILES: c1(c(c(c(c(c1F)F)F)F)F)OS(=O)(=O)C=C
• Canonical SMILES: C=CS(=O)(=O)Oc1c(F)c(F)c(c(c1F)F)F
• InChI: InChI=1S/C8H3F5O3S/c1-2-17(14,15)16-8-6(12)4(10)3(9)5(11)7(8)13/h2H,1H2
• InChIKey: NVXWLLDJCHOIBZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: pentafluorophenyl ethene-1-sulfonate
• IUPAC Traditional name: pentafluorophenyl ethenesulfonate
• Synonyms: 2,3,4,5,6-Pentafluorophenyl 1-ethylenesulfonate

Database IDs

• CAS Number: 452905-58-7
• MDL Number: MFCD06659554
• PubChem SID: 162046273
• PubChem CID: 2763990

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.521403
• LogD (pH = 7.4): 2.521403
• Log P: 2.521403
• Molar Refractivity: 46.0304 cm^3
• Polarizability: 17.96986 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 74 °C @ 0.6 mBar; 74°C/.06mm

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: > 95%; >95%