(2Z)-4-(methanesulfonyloxy)but-2-en-1-yl methanesulfonate

• ChemBase ID: 813523
• Molecular Formular: C6H12O6S2
• Molecular Mass: 244.28588
• Monoisotopic Mass: 244.0075301
• SMILES: C(/C=C\COS(=O)(=O)C)OS(=O)(=O)C
• Canonical SMILES: CS(=O)(=O)OC/C=C\COS(=O)(=O)C
• InChI: InChI=1S/C6H12O6S2/c1-13(7,8)11-5-3-4-6-12-14(2,9)10/h3-4H,5-6H2,1-2H3/b4-3-
• InChIKey: ROPXCSBPIJQJTK-ARJAWSKDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2Z)-4-(methanesulfonyloxy)but-2-en-1-yl methanesulfonate
• IUPAC Traditional name: (2Z)-4-(methanesulfonyloxy)but-2-en-1-yl methanesulfonate
• Synonyms: CIS-1,4-BIS-(METHYLSULFONYLOXY)-BUT-2-ENE

Database IDs

• CAS Number: 70886-56-5

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.80913496
• LogD (pH = 7.4): -0.80913496
• Log P: -0.80913496
• Molar Refractivity: 50.3772 cm^3
• Polarizability: 21.523361 Å^3
• Polar Surface Area: 86.74 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%