이름: title compound
SMILES:
O=C(O)c1ccc2c(c1)C1(CCS2)OCCO1Molecular Processing
Molecular formula
C12H12O4S
Molecular weight
252.29
Exact mass
252.0456
XLogP
2.08
TPSA
55.76
H-bond donors
1
H-bond acceptors
4
Rotatable bonds
1
Heavy atoms
17
Rings
3
Aromatic rings
1
Saturated rings
1
Aliphatic rings
2
Stereo centers
0
Undefined stereo
0
Formal charge
0
Heteroatoms
5
Covalent units
1
Fraction Csp3
0.417
Molar refractivity
62.32
Supplementary Information
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