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133559-43-0

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Basic Information
CAS No.: 133559-43-0
Name: 3-TRIFLUOROMETHANESULFONYLOXY-BUT-2-ENOIC ACID METHYL ESTER
Molecular Structure:
Molecular Structure of 133559-43-0 (3-TRIFLUOROMETHANESULFONYLOXY-BUT-2-ENOIC ACID METHYL ESTER)
Formula: C6H7F3O5S
Molecular Weight: 248.18
Synonyms: 3-Trifluoromethanesulfonyloxy-but-2-enoic acid methyl ester;
Density: 1.474 g/cm3
Boiling Point: 248.3 °C at 760 mmHg
Flash Point: 104 °C
PSA: 78.05000
LogP: 2.01020
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Specification

The 2-Butenoic acid,3-[[(trifluoromethyl)sulfonyl]oxy]-, methyl ester, with the CAS registry number of 133559-43-0, is also known as 3-Trifluoromethanesulfonyloxy-but-2-enoic acid methyl ester. Its molecular formula is C6H7F3O5S and molecular weight is 248.18. What's more, its systematic name is Methyl (2Z)-3-{[(trifluoromethyl)sulfonyl]oxy}but-2-enoate.

Physical properties about the 2-Butenoic acid,3-[[(trifluoromethyl)sulfonyl]oxy]-, methyl ester are: (1)ACD/LogP: 1.83; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.83; (4)ACD/LogD (pH 7.4): 1.83; (5)ACD/BCF (pH 5.5): 14.49; (6)ACD/BCF (pH 7.4): 14.49; (7)ACD/KOC (pH 5.5): 235.87; (8)ACD/KOC (pH 7.4): 235.87; (9)#H bond acceptors: 5; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 78.05 Å2; (13)Index of Refraction: 1.416; (14)Molar Refractivity: 42.28 cm3; (15)Molar Volume: 168.2 cm3; (16)Surface Tension: 33.7 dyne/cm; (17)Density: 1.474 g/cm3; (18)Flash Point: 104 °C; (19)Enthalpy of Vaporization: 48.55 kJ/mol; (20)Boiling Point: 248.3 °C at 760 mmHg; (21)Vapour Pressure: 0.0244 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
(1) SMILES: O=C(OC)\C=C(/OS(=O)(=O)C(F)(F)F)C
(2) InChI: InChI=1/C6H7F3O5S/c1-4(3-5(10)13-2)14-15(11,12)6(7,8)9/h3H,1-2H3/b4-3-
(3) InChIKey: RSNDRPHGOLGQLG-ARJAWSKDBL