1-S-(2-(4-Hydroxyphenyl)-N-(sulfooxy)ethanimidoyl)-1-thiohexopyranose
[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 2-(4-hydroxyphenyl)-N-sulfooxyethanimidothioate
Also Known As: Sinalbin|Glucosinalbate|Glucosinalbin|p-Hydroxybenzyl glucosinolate|SINALBIN, POTASSIUM SALT|[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 2-(4-hydroxyphenyl)-N-sulfooxyethanimidothioate|1-S-(2-(4-Hydroxyphenyl)-N-(sulfooxy)ethanimidoyl)-1-thiohexopyranose|1-S-[2-(4-Hydroxyphenyl)-N-(sulfooxy)ethanimidoyl]-1-thiohexopyranose|[(2S,3R,4S,5S,6R)-3,4,5-Trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1E)-2-(4-hydroxyphenyl)-N-sulfooxyethanimidothioate|[2-[3-(4-hydroxy-3,5-dimethoxyphenyl)acryloyloxy]ethyl]trimethylammonium, saltwith 1-thio-beta-D-glucopyranose 1-[4-hydroxy-N-(sulphooxy)phenylacetimidate] (1
| Molecular Formula | C14H19NO10S2 |
|---|---|
| Molecular Weight | 425.04504 g/mol |
| LogP | -0.6 |
| Topological Polar Surface Area | 220.0 Ų |
| Hydrogen Bond Donors | 6 |
| Hydrogen Bond Acceptors | 12 |
| Rotatable Bonds | 7 |
| Exact Mass | 425.04504 |
| Monoisotopic Mass | 425.04504 |
| Heavy Atoms | 27 |
| Complexity | 602.0 |
Chemical Identifiers
| CAS Number | 20196-67-2 |
|---|---|
| SMILES | C1=CC(=CC=C1CC(=NOS(=O)(=O)O)SC2C(C(C(C(O2)CO)O)O)O)O |
| InChIKey | WWBNBPSEKLOHJU-UHFFFAOYSA-N |
Product Overview
1-S-(2-(4-Hydroxyphenyl)-N-(sulfooxy)ethanimidoyl)-1-thiohexopyranose (CAS 20196-67-2), with molecular formula C14H19NO10S2 and molecular weight 425.04504 g/mol. IUPAC: [3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 2-(4-hydroxyphenyl)-N-sulfooxyethanimidothioate.