| CAS Number | 120967-92-2 |
| Catalog Number | AG008SPF(AGN-PC-0PFD2C) |
| Chemical Name | Alpha-d-galactopyranosylphenyl isothiocyanate |
| IUPAC Name | (2R,3R,4S,5R,6R)-2-(hydroxymethyl)-6-(4-isothiocyanatophenoxy)oxane-3,4,5-triol |
| InChI | InChI=1S/C13H15NO6S/c15-5-9-10(16)11(17)12(18)13(20-9)19-8-3-1-7(2-4-8)14-6-21/h1-4,9-13,15-18H,5H2/t9-,10+,11+,12-,13+/m1/s1 |
| InChI Key | RWANFUZQWINQBY-SJHCENCUSA-N |
| MDL Number | MFCD00057921 |
| Molecular Formula | C13H15NO6S |
| Molecular Weight | 313.3263 |
| SMILES | S=C=NC(C=C1)=CC=C1O[C@@H]2[C@H](O)[C@@H](O)[C@@H](O)[C@@H](CO)O2 |
| Synonyms | 120967-92-2,
alpha-D-Galactopyranosylphenyl isothiocyanate,
a-d-galactopyranosyl phenylisothiocyanate,
4-Isothiocyanatophenyl alpha-D-galactopyranoside,
SCHEMBL7600029,
CTK8F0973,
DTXSID60720318,
MFCD00057921,
ZINC83429774,
RT-011370,
FT-0771907,
W-200951,
(2R,3R,4S,5R,6R)-2-(hydroxymethyl)-6-(4-isothiocyanatophenoxy)tetrahydro-2H-pyran-3,4,5-triol,
|A-D-Galactopyranosylphenyl isothiocyanate,
|
| Complexity | 383 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 5 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 313.062g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 21 |
| Hydrogen Bond Acceptor Count | 8 |
| Hydrogen Bond Donor Count | 4 |
| Isotope Atom Count | 0 |
| Molecular Weight | 313.324g/mol |
| Monoisotopic Mass | 313.062g/mol |
| Rotatable Bond Count | 4 |
| Topological Polar Surface Area | 144A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 1 |
GHS Hazard and Precautionary Statements
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Certificate of Analysis
Lot Number