ethyl 2-(chlorosulfonyl)acetate

• ChemBase ID: 256768
• Molecular Formular: C4H7ClO4S
• Molecular Mass: 186.61398
• Monoisotopic Mass: 185.97535738
• SMILES: S(=O)(=O)(CC(=O)OCC)Cl
• Canonical SMILES: CCOC(=O)CS(=O)(=O)Cl
• InChI: InChI=1S/C4H7ClO4S/c1-2-9-4(6)3-10(5,7)8/h2-3H2,1H3
• InChIKey: DWCZKKQRUBQFIB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-(chlorosulfonyl)acetate
• IUPAC Traditional name: ethyl 2-(chlorosulfonyl)acetate
• Synonyms: ethyl (chlorosulfonyl)acetate

Database IDs

• CAS Number: 55896-93-0
• MDL Number: MFCD08458866
• PubChem SID: 164312678
• PubChem CID: 12225100

CALCULATED PROPERTIES

• Acid pKa: 9.996336
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.24226189
• LogD (pH = 7.4): 0.24117847
• Log P: 0.24227571
• Molar Refractivity: 36.0769 cm^3
• Polarizability: 15.221252 Å^3
• Polar Surface Area: 60.44 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 210 - 212°C
• Hydrophobicity(logP): -0.674

Product Information

• Purity: 95%