(1R,4R,5R)-1,4,5-Trihydroxy-3-[3-(Phenylsulfanyl)Phenyl]-2-Cyclohexene-1-Carboxylic Acid

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Properties Simple | Detailed

Formula C19H18O5S
IUPAC Name (1r,4r,5r)-1,4,5-trihydroxy-3-(3-phenylsulfanylphenyl)cyclohex-2-ene-1-carboxylic acid
Molecular Mass 358.408 g·mol−1
Heat of Formation -699.8 ± 16.7 kJ·mol−1
Dipole Moment 3.01 ± 1.08 D
Volume 414.17 Å 3
Surface Area 345.42 Å 2
HOMO Energy -8.65 ± 0.55 eV
LUMO Energy -0.97 ± eV
Point Group Symmetry C1
Synonyms
  • (1r,4r,5r)-1,4,5-trihydroxy-3-(3-phenylsulfanylphenyl)cyclohex-2-ene-1-carboxylic acid
  • (1r,4r,5r)-1,4,5-trihydroxy-3-[3-(phenylthio)phenyl]-1-cyclohex-2-enecarboxylic acid
  • (1r,4r,5r)-1,4,5-trihydroxy-3-[3-(phenylthio)phenyl]cyclohex-2-ene-1-carboxylic acid
  • rp4
InChIKey QMNMNSINKIFYBV-LMMKCTJWSA-N
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