4-Isothiocyanatophenyl α-D-mannopyranoside

CAS	96345-79-8
Structure
Synonyms	α-D-Mannosylphenyl isothiocyanate
IUPAC Name	(2R,3S,4S,5S,6R)-2-(hydroxymethyl)-6-(4-isothiocyanatophenoxy)oxane-3,4,5-triol
Molecular Weight	313.33
Molecular Formula	C13H15NO6S
Canonical SMILES	C1=CC(=CC=C1N=C=S)O[C@@H]2[C@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O
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-BNDIWNMDSA-N
Boiling Point	577.5±50.0 °C
Melting Point	180-181 °C
Purity	98%
Density	1.56±0.1 g/ml
pKa	12.73±0.70
Appearance	White to off-white solid