pentafluorophenyl quinoline-8-sulfonate

• ChemBase ID: 40158
• Molecular Formular: C15H6F5NO3S
• Molecular Mass: 375.270056
• Monoisotopic Mass: 374.99885516
• SMILES: S(=O)(=O)(c1c2ncccc2ccc1)Oc1c(c(c(c(c1F)F)F)F)F
• Canonical SMILES: Fc1c(OS(=O)(=O)c2cccc3c2nccc3)c(F)c(c(c1F)F)F
• InChI: InChI=1S/C15H6F5NO3S/c16-9-10(17)12(19)15(13(20)11(9)18)24-25(22,23)8-5-1-3-7-4-2-6-21-14(7)8/h1-6H
• InChIKey: VUDKWKNQJWYVOJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: pentafluorophenyl quinoline-8-sulfonate
• IUPAC Traditional name: pentafluorophenyl quinoline-8-sulfonate
• Synonyms: 2,3,4,5,6-Pentafluorophenyl 8-quinolinesulfonate; 2,3,4,5,6-Pentafluorophenyl 8-quinolinesulphonate

Database IDs

• MDL Number: MFCD05975139
• PubChem SID: 162044921
• PubChem CID: 2782920

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.061168
• LogD (pH = 7.4): 4.061235
• Log P: 4.061236
• Molar Refractivity: 75.9437 cm^3
• Polarizability: 30.127687 Å^3
• Polar Surface Area: 56.26 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 155 - 157 °C; 155-157°C

Safety Information

• Storage Warning: IRRITANT; Irritant/Air Sensitive
• TSCA Listed: false

Product Information

• Purity: >95%