Sodium 1-heptanesulfonate

Catalog	DGS22767506
CAS	22767-50-6
Structure
Synonyms	1-Heptanesulfonic acid sodium salt
IUPAC Name	sodium;heptane-1-sulfonate
Molecular Weight	202.25
Molecular Formula	C7H15O3SNa
Canonical SMILES	CCCCCCCS(=O)(=O)[O-].[Na+]
InChI	InChI=1S/C7H16O3S.Na/c1-2-3-4-5-6-7-11(8,9)10;/h2-7H2,1H3,(H,8,9,10);/q;+1/p-1
InChI Key	REFMEZARFCPESH-UHFFFAOYSA-M
Melting Point	>300 °C (lit.)
Purity	98%
Density	1.017 g/cm³
Solubility	Soluble in water (≥100 mg/mL)
Complexity	172
EC Number	245-210-5
Exact Mass	202.06395979
Formal Charge	0
Heavy Atom Count	12
Hydrogen Bond Acceptor Count	3
Hydrogen Bond Donor Count	0
Isomeric SMILES	CCCCCCCS(=O)(=O)[O-].[Na+]
MDL Number	MFCD00007543
Monoisotopic Mass	202.06395979
Rotatable Bond Count	6
Topological Polar Surface Area	65.6 Ų