sodium 2-(ethanimidoyloxy)ethane-1-sulfonate hydrochloride

• ChemBase ID: 131447
• Molecular Formular: C4H9ClNNaO4S
• Molecular Mass: 225.62633
• Monoisotopic Mass: 224.98385073
• SMILES: CC(=N)OCCS(=O)(=O)[O-].[Na+].Cl
• Canonical SMILES: CC(=N)OCCS(=O)(=O)[O-].[Na+].Cl
• InChI: InChI=1S/C4H9NO4S.ClH.Na/c1-4(5)9-2-3-10(6,7)8;;/h5H,2-3H2,1H3,(H,6,7,8);1H;/q;;+1/p-1
• InChIKey: DTMFPDQURHSKSQ-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium 2-(ethanimidoyloxy)ethane-1-sulfonate hydrochloride
• IUPAC Traditional name: sodium 2-(ethanimidoyloxy)ethanesulfonate hydrochloride
• Synonyms: Isethionyl acetimidate sodium salt hydrochloride; Isethionyl acetimidate 盐酸钠盐

Database IDs

• CAS Number: 52914-43-9
• MDL Number: MFCD00058372
• PubChem SID: 162225725
• PubChem CID: 53230083

CALCULATED PROPERTIES

• Acid pKa: -1.3263208
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.593942
• LogD (pH = 7.4): -3.3488793
• Log P: -2.4696732
• Molar Refractivity: 43.7183 cm^3
• Polarizability: 14.235366 Å^3
• Polar Surface Area: 90.28 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• Storage Temperature: -20°C