6-[7-(Heptyloxy)-4,4-Dimethyl-1,1-Dioxido-3,4-Dihydro-2H-Thiochromen-6-Yl]-2-Naphthoic Acid

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Properties Simple | Detailed

Formula C26H10O5S
IUPAC Name 6-(7-heptoxy-4,4-dimethyl-1,1-dioxo-2,3-dihydrothiochromen-6-yl)naphthalene-2-carboxylic acid
Molecular Mass 434.420 g·mol−1
Heat of Formation 2979.0 ± 16.7 kJ·mol−1
Dipole Moment 7.08 ± 1.08 D
Volume 463.09 Å 3
Surface Area 392.75 Å 2
HOMO Energy -9.25 ± 0.55 eV
LUMO Energy -2.48 ± eV
Point Group Symmetry C1
Synonyms
  • 2-naphthalenecarboxylic acid, 6-(7-(heptyloxy)-3,4-dihydro -4,4-dimethyl-1,1-dioxido-2h-1-benzothiopyran-6-yl)-
  • 2-naphthalenecarboxylic acid, 6-(7-(heptyloxy)-3,4-dihydro-4,4-dimethyl-2h-1-benzopyran-6-yl)-, s,s-dioxide
  • 6-(7-(heptyloxy)-3,4-dihydro -4,4-dimethyl-1,1-dioxido-2h-1-benzothiopyran-6-yl)-2-naphthalenecarboxylic acid
  • 6-(7-heptoxy-1,1-diketo-4,4-dimethyl-2,3-dihydrothiochromen-6-yl)-2-naphthoic acid
  • 6-(7-heptoxy-4,4-dimethyl-1,1-dioxo-2,3-dihydrothiochromen-6-yl)-2-naphthalenecarboxylic acid
  • ro 46-8515
  • ro-46-8515
CAS Number(s)
  • 153049-52-6
InChIKey KBIAFYRDJJEKBF-UHFFFAOYSA-N
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