n-Octyl-β-D-thioglucopyranoside

Catalog	DGS85618219
CAS	85618-21-9
Structure
Synonyms	Octylthioglucoside; OTG
IUPAC Name	(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-octylsulfanyloxane-3,4,5-triol
Molecular Weight	308.4
Molecular Formula	C14H28O5S
InChI	InChI=1S/C14H28O5S/c1-2-3-4-5-6-7-8-20-14-13(18)12(17)11(16)10(9-15)19-14/h10-18H,2-9H2,1H3/t10-,11-,12+,13-,14+/m1/s1
InChI Key	CGVLVOOFCGWBCS-RGDJUOJXSA-N
Melting Point	125-131 °C
Purity	≥98%
Solubility	DMF: 15 mg/mL; DMSO: 15 mg/mL; Ethanol: 20 mg/mL; PBS (pH 7.2): 5 mg/mL
Appearance	A crystalline solid
Complexity	254
Conductance	<40 μS (0.5% solution in water)
Critical Micelle Concentration	7.9-9.0 mM
EC Number	617-729-0
Exact Mass	308.16574516
Formal Charge	0
Heavy Atom Count	20
Hydrogen Bond Acceptor Count	6
Hydrogen Bond Donor Count	4
Isomeric SMILES	CCCCCCCCS[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O
MDL Number	MFCD00012189
Monoisotopic Mass	308.16574516
pH	5-8 (0.5% solution in water)
pKa	13.02±0.70 (Predicted)
Rotatable Bond Count	9
Shipping	Room temperature
Stability	≥2 years
Storage Conditions	-20 °C
Topological Polar Surface Area	115 Ų
XLogP3-AA	2.2