1000339-78-5
1000339-78-5
Ethyl 2-methylsulfonyl-4-trifluoromethyl-1,3-thiazole-5-carboxylate
Synonyms
- 1000339-78-5
- ethyl 2-methylsulfonyl-4-trifluoromethyl-1,3-thiazole-5-carboxylate
- Ethyl 2-Methylsulfonyl-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate
- ethyl 2-(methylsulphonyl)-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate
- Ethyl 2-(methylsulfonyl)-4-(trifluoromethyl)thiazole-5-carboxylate
Molecular Formula
C8H8F3NO4S2
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Molecular Formula
C8H8F3NO4S2
Iupac Name
ethyl 2-methylsulfonyl-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate
Canonical Smiles
CCOC(=O)C1=C(N=C(S1)S(=O)(=O)C)C(F)(F)F
StdInChi
InChI=1S/C8H8F3NO4S2/c1-3-16-6(13)4-5(8(9,10)11)12-7(17-4)18(2,14)15/h3H2,1-2H3
StdInChiKey
NWECTZZKNWFTHO-UHFFFAOYSA-N
Molecular Weight
303.3
Exact Mass
302.98468457
Average Mass
303.279 Da
Monoisotopic Mass
302.98468457
Boiling Point
394.6±52.0 °C at 760 mmHg
Flash Point
192.4±30.7 °C
Density
1.5±0.1 g/cm3
Vapour Pressure
0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization
64.5±3.0 kJ/mol
Refractive Index
1.475
Molar Refractivity
56.9±0.4 cm3
Polar Surface Area
110 Ų
Polarizability
22.5±0.5 10-24cm3
Surface Tension
40.7±3.0 dyne/cm
Molar Volume
201.8±3.0 cm3
xLogP3AA
2
Acd LogP
1.63
Acd LogD Ph55
1.60
Acd Bcf Ph55
9.69
Acd Koc Ph55
176.90
Acd LogD Ph74
1.60
Acd Bcf Ph74
9.69
Acd Koc Ph74
176.90
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
9
Rotatable Bond Count
4
Heavy Atom Count
18
Isotope Atom Count
0
Defined Atom Stereocenter Count
0
Undefined Atom Stereocenter Count
0
Defined Bond Stereocenter Count
0
Undefined Bond Stereocenter Count
0
Covalently Bonded Unit Count
1
H Bond Acceptors
5
H Bond Donors
0
Freely Rotating Bonds
5
Rule of 5 Violations
0
Formal Charge
0
Complexity
417
Compound is Canonicalized
Yes
