2-(N-Morpholino)ethanesulfonic acid-d13

Catalog	DGS352534942
CAS	352534-94-2
Structure
Synonyms	MES-d13; 2-ethanesulfonic acid-d13
IUPAC Name	deuterio 1,1,2,2-tetradeuterio-2-(2,2,3,3,5,5,6,6-octadeuteriomorpholin-4-yl)ethanesulfonate
Molecular Weight	208.31
Molecular Formula	C6D13NO4S
InChI	InChI=1S/C6H13NO4S/c8-12(9,10)6-3-7-1-4-11-5-2-7/h1-6H2,(H,8,9,10)/i1D2,2D2,3D2,4D2,5D2,6D2/hD
InChI Key	SXGZJKUKBWWHRA-ZPJQSATDSA-N
Purity	98 atom % D
Complexity	214
Exact Mass	208.13812677
Formal Charge	0
Heavy Atom Count	12
Hydrogen Bond Acceptor Count	5
Hydrogen Bond Donor Count	1
Isomeric SMILES	[2H]C1(C(OC(C(N1C([2H])([2H])C([2H])([2H])S(=O)(=O)O[2H])([2H])[2H])([2H])[2H])([2H])[2H])[2H]
Isotopic Enrichment	98 atom % D
Monoisotopic Mass	208.13812677
Rotatable Bond Count	3
Stability	Stable if stored under recommended conditions. After three years, the compound should be re-analyzed for chemical purity before use.
Storage Conditions	Room temperature
Topological Polar Surface Area	75.2 Ų
Unlabeled CAS	4432-31-9
XLogP3-AA	-3.5