NDSB-221

Catalog	DGS160788567
CAS	160788-56-7
Synonyms	3-(1-Methylpiperidinium)-1-propane sulfonate
IUPAC Name	3-(1-methylpiperidin-1-ium-1-yl)propane-1-sulfonate
Molecular Weight	221.3
Molecular Formula	C9H19NO3S
InChI	InChI=1S/C9H19NO3S/c1-10(6-3-2-4-7-10)8-5-9-14(11,12)13/h2-9H2,1H3
InChI Key	DQNQWAVIDNVATL-UHFFFAOYSA-N
Solubility	≥10% (in water at 20 °C)
Appearance	White solid
Complexity	249
EC Number	687-439-7
Exact Mass	221.10856464
Formal Charge	0
Heavy Atom Count	14
Hydrogen Bond Acceptor Count	3
Hydrogen Bond Donor Count	0
Isomeric SMILES	C[N+]1(CCCCC1)CCCS(=O)(=O)[O-]
Monoisotopic Mass	221.10856464
Rotatable Bond Count	3
Topological Polar Surface Area	65.6 Ų
XLogP3-AA	0.3