| CAS Number | 5115-71-9 |
| Catalog Number | AG00IMHV(AGN-PC-0WADE7) |
| Chemical Name | Glucotropaeolin (potassium salt) |
| EC Number | 610-625-6 |
| IUPAC Name | potassium;[(E)-[2-phenyl-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylethylidene]amino] sulfate |
| InChI | InChI=1S/C14H19NO9S2.K/c16-7-9-11(17)12(18)13(19)14(23-9)25-10(15-24-26(20,21)22)6-8-4-2-1-3-5-8;/h1-5,9,11-14,16-19H,6-7H2,(H,20,21,22);/q;+1/p-1/b15-10+; |
| InChI Key | UYCWNAZWHVREMO-GYVLLFFHSA-M |
| MDL Number | MFCD00153006 |
| Molecular Formula | C14H19KNO9S2 |
| Molecular Weight | 448.5303 |
| SMILES | S(C(CC1=CC=CC=C1)=NOS(=O)(=O)O)[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O.[K] |
| Synonyms | Glucotropaeolin Potassium Salt,
5115-71-9,
DTXSID40743984,
G0397,
Potassium 1-S-[(1E)-2-phenyl-N-(sulfonatooxy)ethanimidoyl]-1-thiohexopyranose,
.beta.-D-Glucopyranose, 1-thio-, 1-[N-(sulfooxy)benzeneethanimidate], monopotassium salt,
|
| Complexity | 580 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 2 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 1 |
| Exact Mass | 447.006g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 27 |
| Hydrogen Bond Acceptor Count | 11 |
| Hydrogen Bond Donor Count | 4 |
| Isotope Atom Count | 0 |
| Molecular Weight | 447.514g/mol |
| Monoisotopic Mass | 447.006g/mol |
| Rotatable Bond Count | 7 |
| Topological Polar Surface Area | 203A^2 |
| Undefined Atom Stereocenter Count | 5 |
| Undefined Bond Stereocenter Count | 0 |
GHS Hazard and Precautionary Statements
| Symbol: | |
|
Hazard statements
|
|
|
Precautionary statements
|
|
Certificate of Analysis
Lot Number