4-{(1E)-2-[7-(Heptyloxy)-4,4-Dimethyl-1,1-Dioxido-3,4-Dihydro-2H-Thiochromen-6-Yl]-1-Propen-1-Yl}Benzoic Acid

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Properties Simple | Detailed

Formula C28H36O5S
IUPAC Name 4-[(e)-2-(7-heptoxy-4,4-dimethyl-1,1-dioxo-2,3-dihydrothiochromen-6-yl)prop-1-enyl]benzoic acid
Molecular Mass 484.647 g·mol−1
Heat of Formation -876.2 ± 16.7 kJ·mol−1
Dipole Moment 1.32 ± 1.08 D
Volume 603.66 Å 3
Surface Area 517.85 Å 2
HOMO Energy -9.17 ± 0.55 eV
LUMO Energy -0.96 ± eV
Point Group Symmetry C1
Synonyms
  • 4-[(e)-2-(7-heptoxy-1,1-diketo-4,4-dimethyl-2,3-dihydrothiochromen-6-yl)prop-1-enyl]benzoic acid
  • 4-[(e)-2-(7-heptoxy-4,4-dimethyl-1,1-dioxo-2,3-dihydrothiochromen-6-yl)prop-1-enyl]benzoic acid
  • benzoic acid, 4-(2-(7-(heptyloxy)-3,4-dihydro-4,4-dimethyl-2h-1-benzothiopyran-6-yl)-1-propenyl)-, s,s-dioxide, (e)-
  • lg-629
  • r0-415253
  • ro 41-5253
  • ro-41-5253
CAS Number(s)
  • 144092-31-9
InChIKey JEIWQRITHXYGIF-LVZFUZTISA-N
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