CCC1=C(C(=C(N1C)C(=O)OCC)C2=CC=C(C=C2)OS(=O)(=O)C(F)(F)F)C#N
名称: ethyl 4-cyano-5-ethyl-1-methyl-3-[4-(trifluoromethylsulfonyloxy)phenyl]pyrrole-2-carboxylate
SMILES: CCC1=C(C(=C(N1C)C(=O)OCC)C2=CC=C(C=C2)OS(=O)(=O)C(F)(F)F)C#N

Molecular Processing

Molecular formula
C18H17F3N2O5S
Molecular weight
430.4
Exact mass
430.081
XLogP
3.53
TPSA
98.39
H-bond donors
0
H-bond acceptors
6
Rotatable bonds
6
Heavy atoms
29
Rings
2
Aromatic rings
2
Saturated rings
0
Aliphatic rings
0
Stereo centers
0
Undefined stereo
0
Formal charge
0
Heteroatoms
11
Covalent units
1
Fraction Csp3
0.333
Molar refractivity
96.5

Supplementary Information

InChIKey: FFRXPSCRGJINHR-UHFFFAOYSA-N
同義語
4-cyano-5-ethyl-1-methyl-3-(4-trifluoromethanesulfonyloxy-phenyl)-1H-pyrrole-2-carboxylic acid ethyl esterSCHEMBL43711444-cyano-5-ethyl-1-methyl-3-(4-trifluoromethanesulfonyloxyphenyl)-1H-pyrrole-2-carboxylic acid ethyl ester
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