2-(chlorosulfonyl)ethyl acetate

• ChemBase ID: 286447
• Molecular Formular: C4H7ClO4S
• Molecular Mass: 186.61398
• Monoisotopic Mass: 185.97535738
• SMILES: S(=O)(=O)(CCOC(=O)C)Cl
• Canonical SMILES: CC(=O)OCCS(=O)(=O)Cl
• InChI: InChI=1S/C4H7ClO4S/c1-4(6)9-2-3-10(5,7)8/h2-3H2,1H3
• InChIKey: MUWVJHSRIWOIJE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD19200081
• PubChem SID: 180671978
• PubChem CID: 13139000

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.29176465
• LogD (pH = 7.4): -0.29176465
• Log P: -0.29176465
• Molar Refractivity: 35.6708 cm^3
• Polarizability: 15.22075 Å^3
• Polar Surface Area: 60.44 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.894

Product Information

• Purity: 95%