Heptyl b-D-thioglucopyranoside

Catalog	DGS85618208
CAS	85618-20-8
Structure
Synonyms	N-Heptyl-beta-d-thioglucopyranoside
IUPAC Name	(2S,3R,4S,5S,6R)-2-heptylsulfanyl-6-(hydroxymethyl)oxane-3,4,5-triol
Molecular Weight	294.41
Molecular Formula	C13H26O5S
InChI	InChI=1S/C13H26O5S/c1-2-3-4-5-6-7-19-13-12(17)11(16)10(15)9(8-14)18-13/h9-17H,2-8H2,1H3/t9-,10-,11+,12-,13+/m1/s1
InChI Key	HPEGNLMTTNTJSP-LBELIVKGSA-N
Boiling Point	479.9±45.0 °C (Predicted)
Melting Point	96.1-98.3 °C
Purity	≥99%
Density	1.23±0.1 g/cm³ (Predicted)
Solubility	≥10% (in water at 0-5 °C)
Appearance	White to off-white crystalline powder
Aggregation Number	~ 27
Complexity	241
Conductance	<100 μS (10% solution in water)
Critical Micelle Concentration	(H2O) ~ 29 mM (0.85%)
Exact Mass	294.15009510
Formal Charge	0
Heavy Atom Count	19
Hydrogen Bond Acceptor Count	6
Hydrogen Bond Donor Count	4
Isomeric SMILES	CCCCCCCS[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O
MDL Number	MFCD00043236
Monoisotopic Mass	294.15009510
pH	5-8 (1% solution in water)
pKa	13.02±0.70 (Predicted)
Rotatable Bond Count	8
Topological Polar Surface Area	115 Ų
XLogP3-AA	1.6