sodium dihydrate formylsulfinate

• ChemBase ID: 295369
• Molecular Formular: CH5NaO5S
• Molecular Mass: 152.10217
• Monoisotopic Mass: 151.97553854
• SMILES: C(=O)S(=O)[O-].O.O.[Na+]
• Canonical SMILES: O=CS(=O)[O-].O.O.[Na+]
• InChI: InChI=1S/CH2O3S.Na.2H2O/c2-1-5(3)4;;;/h1H,(H,3,4);;2*1H2/q;+1;;/p-1
• InChIKey: XJIJKFZZPTVGET-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium dihydrate formylsulfinate
• IUPAC Traditional name: sodium dihydrate formylsulfinate
• Synonyms: Sodium hydroxymethylsulfinate; Sodium formaldehydesulfoxylate; Hydroxymethanesulfinic acid sodium salt hydrate; 羟基甲烷亚磺酸钠盐水合物

Database IDs

• CAS Number: 149-44-0
• EC Number: 205-739-4
• MDL Number: MFCD00150598
• Beilstein Number: 3630814
• Merck Index: 148620
• PubChem SID: 180680900
• PubChem CID: 73995029

CALCULATED PROPERTIES

• Acid pKa: 2.0
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -2.5831313
• LogD (pH = 7.4): -2.6071844
• Log P: -0.3437
• Molar Refractivity: 14.517 cm^3
• Polarizability: 6.838578 Å^3
• Polar Surface Area: 57.2 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 64-68°C

Safety Information

• RTECS: PB0380000
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 是
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335-H303
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: tech 85%, cont. up to 5% sodium sulfite (dry wt.)