Sodium Pentanesulfonate

Catalog	DGS22767493
CAS	22767-49-3
Structure
Synonyms	1-Pentanesulfonic acid sodium salt
IUPAC Name	sodium;pentane-1-sulfonate
Molecular Weight	174.19
Molecular Formula	C5H11O3SNa
Canonical SMILES	CCCCCS(=O)(=O)[O-].[Na+]
InChI	InChI=1S/C5H12O3S.Na/c1-2-3-4-5-9(6,7)8;/h2-5H2,1H3,(H,6,7,8);/q;+1/p-1
InChI Key	ROBLTDOHDSGGDT-UHFFFAOYSA-M
Melting Point	300ºC
Purity	≥95%
Density	1.018 g/cm³
Appearance	Powder
Complexity	147
EC Number	245-208-4
Exact Mass	174.03265966
Formal Charge	0
Heavy Atom Count	10
Hydrogen Bond Acceptor Count	3
Hydrogen Bond Donor Count	0
Isomeric SMILES	CCCCCS(=O)(=O)[O-].[Na+]
MDL Number	MFCD00007541
Monoisotopic Mass	174.03265966
Rotatable Bond Count	4
Stability	Stable under normal temperatures and pressures.
Topological Polar Surface Area	65.6 Ų