2-(Hydroxymethyl)-6-[(2-nitrophenyl)thio]oxane-3,4,5-triol

CAS	1158-17-4
Structure
Synonyms	2-Nitrophenylb-D-thiogalactopyranoside
IUPAC Name	(2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-(2-nitrophenyl)sulfanyloxane-3,4,5-triol
Molecular Weight	317.32
Molecular Formula	C12H15NO7S
Canonical SMILES	C1=CC=C(C(=C1)[N+](=O)[O-])S[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O)O
InChI	InChI=1S/C12H15NO7S/c14-5-7-9(15)10(16)11(17)12(20-7)21-8-4-2-1-3-6(8)13(18)19/h1-4,7,9-12,14-17H,5H2/t7-,9+,10+,11-,12+/m1/s1
InChI Key	SZAOZNVCHHBUDZ-RUXWNWLUSA-N
Boiling Point	572.1±50.0 °C
Melting Point	196-203 °C
Purity	98%
Density	1.46 g/ml
pKa	12.82±0.70
Appearance	Powder