2-methanesulfonylethan-1-ol

• ChemBase ID: 145708
• Molecular Formular: C3H8O3S
• Molecular Mass: 124.15882
• Monoisotopic Mass: 124.01941512
• SMILES: CS(=O)(=O)CCO
• Canonical SMILES: OCCS(=O)(=O)C
• InChI: InChI=1S/C3H8O3S/c1-7(5,6)3-2-4/h4H,2-3H2,1H3
• InChIKey: KFTYFTKODBWKOU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methanesulfonylethan-1-ol
• IUPAC Traditional name: 2-methanesulfonylethanol
• Synonyms: 2-(Methylsulfonyl)ethanol; 2-Hydroxyethyl methyl sulfone; 2-(Methylsulfonyl)ethanol; 2-(Methanesulfonyl)ethanol; 2-methanesulfonylethan-1-ol; 2-羟乙基甲基砜; 2-(甲磺酰)乙醇; 2-(甲烷磺酰)乙醇

Database IDs

• CAS Number: 15205-66-0
• EC Number: 239-261-2
• MDL Number: MFCD00014747
• Beilstein Number: 1746915
• PubChem SID: 162239911; 24862203
• PubChem CID: 84834

CALCULATED PROPERTIES

• Acid pKa: 14.897638
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.8388846
• LogD (pH = 7.4): -1.8388846
• Log P: -1.8388846
• Molar Refractivity: 26.3287 cm^3
• Polarizability: 11.170168 Å^3
• Polar Surface Area: 54.37 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 27-30°C; 31 - 33°C; 31-33 °C(lit.)
• Boiling Point: 148-149 °C(lit.); 148-149°C/1mm
• Flash Point: >110°C(230°F); 113 °C; 235.4 °F
• Refractive Index: 1.4790
• Hydrophobicity(logP): -1.716

Safety Information

• German water hazard class: 3
• TSCA Listed: 否
• Personal Protective Equipment: Eyeshields, Gloves
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥98.0% (GC); 95%; 95+%; 97%; 98%
• Grade: purum
• Linear Formula: CH3SO2CH2CH2OH

DETAILS

Sigma Aldrich - 363545

Packaging
10, 50 g in glass bottle