2-(2-hydroxyethanesulfonyl)ethan-1-ol

• ChemBase ID: 108601
• Molecular Formular: C4H10O4S
• Molecular Mass: 154.1848
• Monoisotopic Mass: 154.0299798
• SMILES: OCCS(=O)(=O)CCO
• Canonical SMILES: OCCS(=O)(=O)CCO
• InChI: InChI=1S/C4H10O4S/c5-1-3-9(7,8)4-2-6/h5-6H,1-4H2
• InChIKey: QQLILYBIARWEIF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-hydroxyethanesulfonyl)ethan-1-ol
• IUPAC Traditional name: 2-(2-hydroxyethanesulfonyl)ethanol
• Synonyms: bis(β-HYDROXYETHYL)SULFONE, 65% SOLUTION; 2,2'-Sulfonyldiethanol; 2-Hydroxyethyl sulfone; 2,2′-Sulfonyldiethanol solution; 2-羟基乙基砜; 2,2′-磺酰基双乙醇 溶液

Database IDs

• CAS Number: 2580-77-0
• EC Number: 219-948-3
• MDL Number: MFCD00002907
• PubChem SID: 162094622; 24850850
• PubChem CID: 92933

CALCULATED PROPERTIES

• Acid pKa: 14.595936
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.3767974
• LogD (pH = 7.4): -2.3767974
• Log P: -2.3767974
• Molar Refractivity: 32.1244 cm^3
• Polarizability: 13.682708 Å^3
• Polar Surface Area: 74.6 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Density: 1.236 g/mL at 25 °C
• Refractive Index: n20/D 1.42
• Vapor Pressure: 23.5 mmHg ( 20 °C)
• Vapor Density: 5.5 (vs air)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 43
• Safety Statements: 36/37
• GHS Pictograms: GHS08
• GHS Signal Word: Danger
• GHS Hazard statements: H334
• GHS Precautionary statements: P261-P342 + P311

Product Information

• Purity: 95+%
• Concentration: 60-65 wt. % in H2O
• Linear Formula: O2S(CH2CH2OH)2

DETAILS

MP Biomedicals - 05208024

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 180084

Packaging
25, 100 g in glass bottle