2-hydroxyethane-1-sulfonic acid amine

• ChemBase ID: 145701
• Molecular Formular: C2H9NO4S
• Molecular Mass: 143.16216
• Monoisotopic Mass: 143.02522877
• SMILES: C(CS(=O)(=O)O)O.N
• Canonical SMILES: OCCS(=O)(=O)O.N
• 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: 2-hydroxyethane-1-sulfonic acid amine
• IUPAC Traditional name: amine sodium isethionate
• Synonyms: 2-Hydroxyethanesulfonic acid ammonium salt; Isethionic acid ammonium salt; 2-羟基乙磺酸 铵盐; 羟乙磺酸 铵盐

Database IDs

• CAS Number: 57267-78-4
• EC Number: 260-656-0
• MDL Number: MFCD00012847
• Beilstein Number: 3722656
• PubChem SID: 24881077; 24856274; 162239904
• PubChem CID: 14007809

CALCULATED PROPERTIES

• Acid pKa: -1.4437075
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -3.8746734
• LogD (pH = 7.4): -3.874685
• Log P: -2.9093919
• Molar Refractivity: 22.9476 cm^3
• Polarizability: 9.935904 Å^3
• Polar Surface Area: 74.6 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 138-141 °C(lit.)

Safety Information

• RTECS: KI7750000
• 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
• GHS Precautionary statements: P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 99%
• Grade: purum
• Linear Formula: HOCH2CH2SO3NH4

DETAILS

Sigma Aldrich - 268445

Packaging
5 g in glass bottle