CC(=O)C(C)CC(=O)c1ccc(S(C)(=O)=O)cc1
Name: 1-[4-(methylsulfonyl)phenyl]-3-methylpentane-1,4-dione
SMILES: CC(=O)C(C)CC(=O)c1ccc(S(C)(=O)=O)cc1

Molecular Processing

Molecular formula
C13H16O4S
Molecular weight
268.33
Exact mass
268.0769
XLogP
1.89
TPSA
68.28
H-bond donors
0
H-bond acceptors
4
Rotatable bonds
5
Heavy atoms
18
Rings
1
Aromatic rings
1
Saturated rings
0
Aliphatic rings
0
Stereo centers
1
Undefined stereo
1
Formal charge
0
Heteroatoms
5
Covalent units
1
Fraction Csp3
0.385
Molar refractivity
68.34

Supplementary Information

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