pentafluorophenyl propane-2-sulfonate

• ChemBase ID: 40344
• Molecular Formular: C9H7F5O3S
• Molecular Mass: 290.207096
• Monoisotopic Mass: 290.00360618
• SMILES: c1(c(c(c(c(c1F)F)F)F)F)OS(=O)(=O)C(C)C
• Canonical SMILES: CC(S(=O)(=O)Oc1c(F)c(F)c(c(c1F)F)F)C
• InChI: InChI=1S/C9H7F5O3S/c1-3(2)18(15,16)17-9-7(13)5(11)4(10)6(12)8(9)14/h3H,1-2H3
• InChIKey: DASGOYYWRWBJQX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: pentafluorophenyl propane-2-sulfonate
• IUPAC Traditional name: pentafluorophenyl propane-2-sulfonate
• Synonyms: 2,3,4,5,6-Pentafluorophenyl 2-propanesulfonate; 2,3,4,5,6-Pentafluorophenyl 2-propanesulphonate; Propane-2-sulphonic acid pentafluorophenyl ester; Perfluorophenyl propane-2-sulphonate

Database IDs

• MDL Number: MFCD05975149
• PubChem SID: 162045107
• PubChem CID: 2783117

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.8668168
• LogD (pH = 7.4): 2.8668168
• Log P: 2.8668168
• Molar Refractivity: 51.2884 cm^3
• Polarizability: 19.972576 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: Oil

Safety Information

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

Product Information

• Purity: >95%