Ndsb-256

Catalog	DGS81239454
CAS	81239-45-4
Structure
Synonyms	3-(n-Phenylmethyl-n,n-dimethylammonio)propanesulfonate
IUPAC Name	3-[benzyl(dimethyl)azaniumyl]propane-1-sulfonate
Molecular Weight	257.4
Molecular Formula	C12H19NO3S
InChI	InChI=1S/C12H19NO3S/c1-13(2,9-6-10-17(14,15)16)11-12-7-4-3-5-8-12/h3-5,7-8H,6,9-11H2,1-2H3
InChI Key	MEJASPJNLSQOAG-UHFFFAOYSA-N
Melting Point	245-248 °C
Purity	Purity >98%
Solubility	Soluble in water and methanol
Appearance	White crystalline Solid
Complexity	300
Exact Mass	257.10856464
Formal Charge	0
Heavy Atom Count	17
Hydrogen Bond Acceptor Count	3
Hydrogen Bond Donor Count	0
Hygroscopic	Yes
Isomeric SMILES	C[N+](C)(CCCS(=O)(=O)[O-])CC1=CC=CC=C1
Light Sensitive	No
Monoisotopic Mass	257.10856464
Rotatable Bond Count	5
Stability	Hygroscopic
Storage Conditions	Room temperature
Topological Polar Surface Area	65.6 Ų
XLogP3-AA	0.9