ammonium 2-hydroxyethane-1-sulfonate

• ChemBase ID: 302387
• Molecular Formular: C2H9NO4S
• Molecular Mass: 143.16216
• Monoisotopic Mass: 143.02522877
• SMILES: C(CS(=O)(=O)[O-])O.[NH4+]
• Canonical SMILES: OCCS(=O)(=O)[O-].[NH4+]
• InChI: InChI=1S/C2H6O4S.H3N/c3-1-2-7(4,5)6;/h3H,1-2H2,(H,4,5,6);1H3
• InChIKey: LLOHIFXFHGMBNO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ammonium 2-hydroxyethane-1-sulfonate
• IUPAC Traditional name: ammonium isethionate
• Synonyms: Ammonium isethionate; 2-Hydroxyethanesulfonic acid ammonium salt; Isethionic acid ammonium salt; 羟乙基磺酸铵盐

Database IDs

• CAS Number: 57267-78-4
• EC Number: 260-656-0
• MDL Number: MFCD00012847
• Beilstein Number: 3722656

CALCULATED PROPERTIES

• Log P: -2.9093919
• Molar Refractivity: 21.8259 cm^3
• Polarizability: 9.816424 Å^3
• Polar Surface Area: 77.43 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: -1.4437075
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -3.8746734
• LogD (pH = 7.4): -3.874685

PROPERTIES

Physical Property

• Melting Point: 138-139°C

Safety Information

• Storage Warning: Hygroscopic
• RTECS: KI7750000
• TSCA Listed: 是

Product Information

• Purity: 99%