Basic Information | Post buying leads | Suppliers | Cas Database |
Name |
Ethyl (R)-4-phenyl-2-[[(trifluoromethyl)sulfonyl]oxy]butyrate |
EINECS | 1308068-626-2 |
CAS No. | 88767-98-0 | Density | 1.348 g/cm3 |
PSA | 78.05000 | LogP | 3.49790 |
Solubility | N/A | Melting Point |
N/A |
Formula | C13H15F3O5S | Boiling Point | 390.81 °C at 760 mmHg |
Molecular Weight | 340.32 | Flash Point | 190.155 °C |
Transport Information | N/A | Appearance | N/A |
Safety | Risk Codes | N/A | |
Molecular Structure | Hazard Symbols | N/A | |
Synonyms |
Benzenebutanoicacid, a-[[(trifluoromethyl)sulfonyl]oxy]-,ethyl ester, (R)-;Ethyl (R)-2-hydroxy-4-phenylbutyrate triflate;Ethyl (R)-[a-(trifluoromethylsulfonyl)oxy]benzenebutanoate;Ethyl 2(R)-[(trifluoromethylsulfonyl)oxy]-4-phenylbutyrate;Ethyl2-(R)-trifluoromethanesulfonyloxy-4-phenylbutanoate;alpha-[[(Trifluoromethyl)sulfonyl]oxy]-benzenebutanoic acid ethyl ester; |
Article Data | 6 |
The IUPAC name of Ethyl (R)-4-phenyl-2-[[(trifluoromethyl)sulfonyl]oxy]butyrate is ethyl (2R)-4-phenyl-2-(trifluoromethylsulfonyloxy)butanoate. With the CAS registry number 88767-98-0, it is also named as alpha-[[(Trifluoromethyl)sulfonyl]oxy]-benzenebutanoic acid ethyl ester. The product's category is API Intermediates. In addition, its molecular formula is C13H15F3O5S and its molecular weight is 340.32.
The other characteristics of Ethyl (R)-4-phenyl-2-[[(trifluoromethyl)sulfonyl]oxy]butyrate can be summarized as: (1)ACD/LogP: 3.97; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 5; (4)ACD/LogD (pH 7.4): 5; (5)ACD/BCF (pH 5.5): 2588; (6)ACD/BCF (pH 7.4): 2588; (7)ACD/KOC (pH 5.5): 9652; (8)ACD/KOC (pH 7.4): 9652; (9)#H bond acceptors: 5; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 8; (12)Polar Surface Area: 78.05 Å2; (13)Index of Refraction: 1.482; (14)Molar Refractivity: 71.926 cm3; (15)Molar Volume: 252.429 cm3; (16)Polarizability: 28.514×10-24cm3; (17)Surface Tension: 39.138 dyne/cm; (18)Density: 1.348 g/cm3; (19)Flash Point: 190.155 °C; (20)Enthalpy of Vaporization: 64.033 kJ/mol; (21)Boiling Point: 390.81 °C at 760 mmHg; (22)Vapour Pressure: 0 mmHg at 25 °C.
People can use the following data to convert to the molecule structure.
(1)SMILES: FC(F)(F)S(=O)(=O)O[C@@H](C(=O)OCC)CCc1ccccc1
(2)InChI: InChI=1/C13H15F3O5S/c1-2-20-12(17)11(21-22(18,19)13(14,15)16)9-8-10-6-4-3-5-7-10/h3-7,11H,2,8-9H2,1H3/t11-/m1/s1
(3)InChIKey: UDJNHUAEPSYCRU-LLVKDONJBC
(4)Std. InChI: InChI=1S/C13H15F3O5S/c1-2-20-12(17)11(21-22(18,19)13(14,15)16)9-8-10-6-4-3-5-7-10/h3-7,11H,2,8-9H2,1H3/t11-/m1/s1
(5)Std. InChIKey: UDJNHUAEPSYCRU-LLVKDONJSA-N