Sodium 2,3-dimercaptopropanesulfonate monohydrate

Catalog	DGS207233918
CAS	207233-91-8
Structure
Synonyms	2,3-Dimercaptopropanesulfonic acid sodium salt monohydrate
IUPAC Name	sodium;2,3-bis(sulfanyl)propane-1-sulfonate;hydrate
Molecular Weight	228.29
Molecular Formula	C3H9NaO4S3
Canonical SMILES	C(C(CS(=O)(=O)[O-])S)S.O.[Na+]
InChI	InChI=1S/C3H8O3S3.Na.H₂O/c4-9(5,6)2-3(8)1-7;;/h3,7-8H,1-2H2,(H,4,5,6);;1H2/q;+1;/p-1
InChI Key	XMUHNMQFDVIWGU-UHFFFAOYSA-M
Melting Point	215 °C (dec.)
Purity	95%
Solubility	Soluble in water (100 mg/mL)
Appearance	Powder
Complexity	160
EC Number	223-796-3
Exact Mass	227.95606657
Formal Charge	0
Heavy Atom Count	11
Hydrogen Bond Acceptor Count	6
Hydrogen Bond Donor Count	3
Isomeric SMILES	C(C(CS(=O)(=O)[O-])S)S.O.[Na+]
MDL Number	MFCD00149543
Monoisotopic Mass	227.95606657
Rotatable Bond Count	3
Storage Conditions	2-8°C
Topological Polar Surface Area	68.6 Ų