3-{[1-({[(Diaminomethylene)Amino]Oxy}Methyl)Cyclopropyl]Methoxy}-5-Methylphenyl 2-(Methylsulfonyl)Benzenesulfonate

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Properties Simple | Detailed

Formula C20H25N3O7S2
IUPAC Name [3-[[1-(guanidinooxymethyl)cyclopropyl]methoxy]-5-methyl-phenyl] 2-methylsulfonylbenzenesulfonate
Molecular Mass 483.558 g·mol−1
Heat of Formation -827.8 ± 16.7 kJ·mol−1
Dipole Moment 6.66 ± 1.08 D
Volume 524.17 Å 3
Surface Area 397.35 Å 2
HOMO Energy -8.17 ± 0.55 eV
LUMO Energy -1.31 ± eV
Point Group Symmetry C1
Synonyms
  • 2-mesylbenzenesulfonic acid [3-[[1-(guanidinooxymethyl)cyclopropyl]methoxy]-5-methyl-phenyl] ester
  • 2-methanesulfonyl-benzenesulfonic acid 3-methyl-5-((1-amidinoaminooxymethyl-cyclopropyl)methyloxy)-phenylester
  • 2-methylsulfonylbenzenesulfonic acid [3-[[1-(guanidinooxymethyl)cyclopropyl]methoxy]-5-methylphenyl] ester
  • 81a
  • [3-[[1-[(diaminomethylideneamino)oxymethyl]cyclopropyl]methoxy]-5-methyl-phenyl] 2-methylsulfonylbenzenesulfonate
InChIKey FXPLUZROHGTSCH-UHFFFAOYSA-N
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