4-[(3,5,5,8,8-Pentamethyl-5,6,7,8-Tetrahydro-2-Naphthalenyl)Sulfanyl]Benzoic Acid

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Properties Simple | Detailed

Formula C22H26O2S
IUPAC Name 4-(1,1,4,4,7-pentamethyltetralin-6-yl)sulfanylbenzoic acid
Molecular Mass 354.506 g·mol−1
Heat of Formation -380.0 ± 16.7 kJ·mol−1
Dipole Moment 4.49 ± 1.08 D
Volume 447.91 Å 3
Surface Area 366.22 Å 2
HOMO Energy -8.46 ± 0.55 eV
LUMO Energy 2.23 ± eV
Point Group Symmetry C1
Synonyms
  • 4-((5,6,7,8-tetrahydro-3,5,5,8,8-pentamethyl-2-naphthyl)thio)benzoic acid
  • 4-[(1,1,4,4,7-pentamethyl-6-tetralinyl)thio]benzoic acid
  • 4-[(1,1,4,4,7-pentamethyltetralin-6-yl)thio]benzoic acid
  • 4-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)sulfanyl]benzoic acid
  • benzoic acid, 4-((5,6,7,8-tetrahydro-3,5,5,8,8-pentamethyl-2-naphthalenyl)thio)-
CAS Number(s)
  • 173156-91-7
InChIKey MJSSDXRYTKYCRW-UHFFFAOYSA-N
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