Name: 1-[4-(methylsulfonyl)phenyl]pentene-1,4-dione
SMILES:
CC(=O)C=CC(=O)c1ccc(S(C)(=O)=O)cc1Molecular Processing
Molecular formula
C12H12O4S
Molecular weight
252.29
Exact mass
252.0456
XLogP
1.42
TPSA
68.28
H-bond donors
0
H-bond acceptors
4
Rotatable bonds
4
Heavy atoms
17
Rings
1
Aromatic rings
1
Saturated rings
0
Aliphatic rings
0
Stereo centers
0
Undefined stereo
0
Formal charge
0
Heteroatoms
5
Covalent units
1
Fraction Csp3
0.167
Molar refractivity
63.7
Supplementary Information
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