3-(2-Benzothiazolylthio)-1-Propanesulfonic Acid

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Formula C10H11NO3S3
IUPAC Name 3-(4,5,6,7-tetrahydro-3h-1,3-benzothiazole-2,3a,4,5,6,7,7a-heptaid-2-ylsulfanyl)propane-1-sulfonate
Molecular Mass 289.394 g·mol−1
Heat of Formation -318.8 ± 16.7 kJ·mol−1
Dipole Moment 3.71 ± 1.08 D
Volume 292.65 Å 3
Surface Area 250.38 Å 2
HOMO Energy -7.92 ± 0.55 eV
LUMO Energy -1.04 ± eV
Point Group Symmetry C1
Synonyms
  • 1-propanesulfonic acid, 3-(2-benzothiazolylthio)-
  • 3-(1,3-benzothiazol-2-ylthio)propane-1-sulfonic acid
  • cbdive_000881
  • cbdive_000883
CAS Number(s)
  • 4720-61-0
InChIKey XBNHRNFODJOFRU-UHFFFAOYSA-N
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