2-(ethanesulfonyl)ethan-1-ol

• ChemBase ID: 55888
• Molecular Formular: C4H10O3S
• Molecular Mass: 138.1854
• Monoisotopic Mass: 138.03506518
• SMILES: S(=O)(=O)(CCO)CC
• Canonical SMILES: OCCS(=O)(=O)CC
• InChI: InChI=1S/C4H10O3S/c1-2-8(6,7)4-3-5/h5H,2-4H2,1H3
• InChIKey: LJNDRJPZYNGSKZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(ethanesulfonyl)ethan-1-ol
• IUPAC Traditional name: 2-(ethylsulfonyl)ethanol
• Synonyms: 2-(Ethylsulfonyl)ethanol; ETHYL-2-HYDROXY ETHYL SULFONE; 2-(Ethanesulfonyl)ethanol; Ethyl 2-hydroxyethyl sulfone; 2-(Ethylsulfonyl)ethanol; 2-(乙烷磺酰)乙醇

Database IDs

• CAS Number: 513-12-2
• EC Number: 000-000-0
• MDL Number: MFCD00041259
• Beilstein Number: 1748754
• PubChem SID: 162060651
• PubChem CID: 10549

CALCULATED PROPERTIES

• Acid pKa: 14.89711
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.3298874
• LogD (pH = 7.4): -1.3298874
• Log P: -1.3298874
• Molar Refractivity: 30.9943 cm^3
• Polarizability: 12.983135 Å^3
• Polar Surface Area: 54.37 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 35-41°C
• Boiling Point: 153°C/2.5mm
• Flash Point: 188°C(370°F)
• Density: 1.250

Safety Information

• Storage Warning: Hygroscopic; IRRITANT
• RTECS: KL1100000
• TSCA Listed: false; 否

Product Information

• Purity: 94%

DETAILS

MP Biomedicals - 05211209

MP Biomedicals Rare Chemical collection