(2S,3S,4R,5S,6R)-1-[(2R,3S,4S)-3,4-Dihydroxy-2-(Hydroxymethyl)Tetrahydro-1-Thiopheniumyl]-2,4,5,6,7-Pentahydroxy-3-Heptanyl Sulfate

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Properties Simple | Detailed

Formula C12H20O12S2
IUPAC Name [(z,1z)-1-[2-[(1s,5e)-3,4-dihydroxy-5-(hydroxymethylene)-2h-thiophen-2-id-1-yl]ethylidene]-3,5-dihydroxy-2-oxo-pent-3-enyl] hydroxy sulfite; hydron; dihydrate
Molecular Mass 426.458 g·mol−1
Heat of Formation -1807.6 ± 16.7 kJ·mol−1
Dipole Moment 8.95 ± 1.08 D
Volume 512.33 Å 3
Surface Area 431.33 Å 2
HOMO Energy -8.08 ± 0.55 eV
LUMO Energy -1.20 ± eV
Point Group Symmetry C1
InChIKey OMKXVFDVAGCPBS-WJKNVNJGSA-N
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Elements H C S O