4-{(3R,4S)-4-[4-(Phosphonooxy)Phenyl]-3-Hexanyl}Phenyl Dihydrogen Phosphate

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Properties Simple | Detailed

Formula C18H24O8P2
IUPAC Name [4-[(1s,2r)-1-ethyl-2-(4-phosphonooxyphenyl)butyl]phenyl] dihydrogen phosphate
Molecular Mass 430.326 g·mol−1
Heat of Formation -2028.5 ± 16.7 kJ·mol−1
Dipole Moment 2.77 ± 1.08 D
Volume 485.46 Å 3
Surface Area 406.41 Å 2
HOMO Energy -8.81 ± 0.55 eV
LUMO Energy -0.69 ± eV
Point Group Symmetry C1
Synonyms
  • [4-[(1s,2r)-1-ethyl-2-(4-phosphonooxyphenyl)butyl]phenyl] dihydrogen phosphate
  • cytostasin
  • hexestrol diphosphate
CAS Number(s)
  • 24809-02-7
InChIKey JBDIWCWZUDNWTL-HDICACEKSA-N
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