3-[2-(Methylsulfanyl)-1-Quinoliniumyl]-1-Propanesulfonate

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Properties Simple | Detailed

Formula C13H16NO3S2+
IUPAC Name 3-(2-methylsulfanylquinolin-1-ium-1-yl)propane-1-sulfonate
Molecular Mass 298.401 g·mol−1
Heat of Formation -197.2 ± 16.7 kJ·mol−1
Dipole Moment 18.67 ± 1.08 D
Volume 320.42 Å 3
Surface Area 278.2 Å 2
HOMO Energy -8.87 ± 0.55 eV
LUMO Energy -2.57 ± eV
Point Group Symmetry C1
Synonyms
  • 2-(methylthio)-1-(3-sulphonatopropyl)quinolinium
  • 3-[2-(methylthio)-1-quinolin-1-iumyl]propane-1-sulfonate
  • 3-[2-(methylthio)quinolin-1-ium-1-yl]propane-1-sulfonate
  • quinolinium, 2-(methylthio)-1-(3-sulfopropyl)-, hydroxide, inner salt
  • quinolinium, 2-(methylthio)-1-(3-sulfopropyl)-, inner salt
CAS Number(s)
  • 68239-09-8
InChIKey WMDSVEWSDJCYTK-UHFFFAOYSA-N
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