4-(4-Isothiocyanatophenoxy)-3-(1H-Pyrrol-1-Yl)-5-Sulfamoylbenzoic Acid

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Formula C18H13N3O5S2
IUPAC Name 4-(4-isothiocyanatophenoxy)-3-(2h-pyrrol-1-ium-2-ylium-1-yl)-5-sulfamoyl-benzoic acid
Molecular Mass 415.443 g·mol−1
Heat of Formation -332.0 ± 16.7 kJ·mol−1
Dipole Moment 1.98 ± 1.08 D
Volume 443.93 Å 3
Surface Area 370.84 Å 2
HOMO Energy -8.87 ± 0.55 eV
LUMO Energy -1.70 ± eV
Point Group Symmetry C1
Synonyms
  • 4-(4-isothiocyanatephenoxy)-3-pyrrolidin-1-yl-5-sulfamoylbenzoic acid
  • 4-(4-isothiocyanatophenoxy)-3-(1-pyrrolyl)-5-sulfamoylbenzoic acid
  • 4-(4-isothiocyanatophenoxy)-3-pyrrol-1-yl-5-sulfamoyl-benzoic acid
  • 4-(4-isothiocyanatophenoxy)-3-pyrrol-1-yl-5-sulfamoylbenzoic acid
  • 4-isothiocyanate-piretanide
CAS Number(s)
  • 120749-13-5
InChIKey LHAQGDNTMHFRAI-UHFFFAOYSA-N
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