Sodium pentane-1-sulfonate hydrate

Catalog	DGS207605401
CAS	207605-40-1
Structure
Synonyms	Sodium 1-pentanesulfonate monohydrate
IUPAC Name	sodium;pentane-1-sulfonate;hydrate
Molecular Weight	192.2
Molecular Formula	C5H13NaO4S
Canonical SMILES	CCCCCS(=O)(=O)[O-].O.[Na+]
InChI	InChI=1S/C5H12O3S.Na.H₂O/c1-2-3-4-5-9(6,7)8;;/h2-5H2,1H3,(H,6,7,8);;1H2/q;+1;/p-1
InChI Key	FPQYXAFKHLSWTI-UHFFFAOYSA-M
Melting Point	300 °C
Purity	95%
Solubility	Soluble in water
Appearance	White flakes
Complexity	147
EC Number	688-451-5
Exact Mass	192.04322435
Formal Charge	0
Heavy Atom Count	11
Hydrogen Bond Acceptor Count	4
Hydrogen Bond Donor Count	1
Isomeric SMILES	CCCCCS(=O)(=O)[O-].O.[Na+]
MDL Number	MFCD00149548
Monoisotopic Mass	192.04322435
Rotatable Bond Count	4
Topological Polar Surface Area	66.6 Ų