2-{2-[(2-chloroacetyl)oxy]ethanesulfonyl}ethyl 2-chloroacetate

• ChemBase ID: 109875
• Molecular Formular: C8H12Cl2O6S
• Molecular Mass: 307.14828
• Monoisotopic Mass: 305.97316446
• SMILES: ClCC(=O)OCCS(=O)(=O)CCOC(=O)CCl
• Canonical SMILES: ClCC(=O)OCCS(=O)(=O)CCOC(=O)CCl
• InChI: InChI=1S/C8H12Cl2O6S/c9-5-7(11)15-1-3-17(13,14)4-2-16-8(12)6-10/h1-6H2
• InChIKey: OBDHBPWKQAIDSF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{2-[(2-chloroacetyl)oxy]ethanesulfonyl}ethyl 2-chloroacetate
• IUPAC Traditional name: 2-{2-[(2-chloroacetyl)oxy]ethanesulfonyl}ethyl 2-chloroacetate
• Synonyms: 2,2'-BIS(CHLORACETOXY) ETHYL SULFONE

Database IDs

• PubChem SID: 162106349
• PubChem CID: 25113253

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.4198589
• LogD (pH = 7.4): -0.4198589
• Log P: -0.4198589
• Molar Refractivity: 59.9338 cm^3
• Polarizability: 25.27466 Å^3
• Polar Surface Area: 86.74 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05212852

MP Biomedicals Rare Chemical collection