ethoxysulfonic acid

• ChemBase ID: 127332
• Molecular Formular: C2H6O4S
• Molecular Mass: 126.13164
• Monoisotopic Mass: 125.99867967
• SMILES: O=S(=O)(O)OCC
• Canonical SMILES: CCOS(=O)(=O)O
• InChI: InChI=1S/C2H6O4S/c1-2-6-7(3,4)5/h2H2,1H3,(H,3,4,5)
• InChIKey: KIWBPDUYBMNFTB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethoxysulfonic acid
• IUPAC Traditional name: ethyl sulfate
• Synonyms: Ethyl sulfate; Sulfovinic acid; Ethyl bisulfate; Ethoxysulfonic acid; Ethyl sulphate; Ethyl sulfate

Database IDs

• CAS Number: 540-82-9
• PubChem SID: 162221653
• PubChem CID: 6004
• Chemspider ID: 5782
• Wikipedia Title: Ethyl_sulfate

CALCULATED PROPERTIES

• Acid pKa: -2.082154
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.4831793
• LogD (pH = 7.4): -2.4831822
• Log P: -0.106783345
• Molar Refractivity: 23.0017 cm^3
• Polarizability: 9.998081 Å^3
• Polar Surface Area: 63.6 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: -25°C
• Boiling Point: 209 °C (decomp.)
• Density: 1.46 g/cm3