pentafluorophenyl ethane-1-sulfonate

• ChemBase ID: 39864
• Molecular Formular: C8H5F5O3S
• Molecular Mass: 276.180516
• Monoisotopic Mass: 275.98795612
• SMILES: c1(c(c(c(c(c1F)F)F)F)F)OS(=O)(=O)CC
• Canonical SMILES: CCS(=O)(=O)Oc1c(F)c(F)c(c(c1F)F)F
• InChI: InChI=1S/C8H5F5O3S/c1-2-17(14,15)16-8-6(12)4(10)3(9)5(11)7(8)13/h2H2,1H3
• InChIKey: JVWDCZRRFOAOPI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: pentafluorophenyl ethane-1-sulfonate
• IUPAC Traditional name: pentafluorophenyl ethanesulfonate
• Synonyms: 2,3,4,5,6-Pentafluorophenyl 1-ethanesulfonate; 2,3,4,5,6-Pentafluorophenyl 1-ethanesulphonate; 2,3,4,5,6-pentafluorophenyl ethane-1-sulfonate

Database IDs

• MDL Number: MFCD05975129
• PubChem SID: 161003171
• PubChem CID: 2783105

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.2980525
• LogD (pH = 7.4): 2.2980525
• Log P: 2.2980525
• Molar Refractivity: 46.7458 cm^3
• Polarizability: 18.229156 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: Oil
• Hydrophobicity(logP): 2.179

Safety Information

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

Product Information

• Purity: >95%; 95%