Sodium 1-octanesulfonate monohydrate

Catalog	DGS207596290
CAS	207596-29-0
Structure
Synonyms	1-Octanesulfonic acid sodium salt monohydrate
IUPAC Name	sodium;octane-1-sulfonate;hydrate
Molecular Weight	234.29
Molecular Formula	C8H21NaO4S
InChI	InChI=1S/C8H18O3S.Na.H₂O/c1-2-3-4-5-6-7-8-12(9,10)11;;/h2-8H2,1H3,(H,9,10,11);;1H2/q;+1;/p-1
InChI Key	MBURIAHQXJQKRE-UHFFFAOYSA-M
Melting Point	≥300 °C (lit.)
Purity	≥99%
Appearance	Sheet
Complexity	184
EC Number	226-195-4
Exact Mass	234.09017454
Formal Charge	0
Heavy Atom Count	14
Hydrogen Bond Acceptor Count	4
Hydrogen Bond Donor Count	1
Isomeric SMILES	CCCCCCCCS(=O)(=O)[O-].O.[Na+]
MDL Number	MFCD00149551
Monoisotopic Mass	234.09017454
Rotatable Bond Count	7
Topological Polar Surface Area	66.6 Ų