glucobrassicanapin

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IUPAC Name :[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1E)-N-sulfooxyhex-5-enimidothioate
InChI :InChI=1/C12H21NO9S2/c1-2-3-4-5-8(13-22-24(18,19)20)23-12-11(17)10(16)9(15)7(6-14)21-12/h2,7,9-12,14-17H,1,3-6H2,(H,18,19,20)/b13-8+/t7-,9-,10+,11-,12+/m1/s1
Std.InChI: InChI=1S/C12H21NO9S2/c1-2-3-4-5-8(13-22-24(18,19)20)23-12-11(17)10(16)9(15)7(6-14)21-12/h2,7,9-12,14-17H,1,3-6H2,(H,18,19,20)/b13-8+/t7-,9-,10+,11-,12+/m1/s1
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InChIKey :XMJFVIGTHMOGNZ-KALKGZTMBZ
Std.InChIKey: XMJFVIGTHMOGNZ-KALKGZTMSA-N
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SMILES :C=CCCC/C(=N\OS(=O)(=O)O)/S[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O
Molar Refractivity :82.77 ± 0.5 cm3 (est)
Parachor :672.4 ± 8.0 cm3 (est)
Index of Refraction :1.620 ± 0.05 (est)
Surface Tension :66.6 ± 7.0 dyne/cm (est)
Density :1.64 ± 0.1 g/cm3 (est)
Polarizability :32.81 ± 0.5 10-24cm3 (est)