CC1=CC=C(C=C1)S(=O)(=O)OCC(CC2=C(C3=CC=CC=C3C(=C2)Cl)OCC4=CC=CC=C4)O
Nombre: [3-(4-chloro-1-phenylmethoxynaphthalen-2-yl)-2-hydroxypropyl] 4-methylbenzenesulfonate
SMILES: CC1=CC=C(C=C1)S(=O)(=O)OCC(CC2=C(C3=CC=CC=C3C(=C2)Cl)OCC4=CC=CC=C4)O

Molecular Processing

Molecular formula
C27H25ClO5S
Molecular weight
497.01
Exact mass
496.1111
XLogP
5.69
TPSA
72.83
H-bond donors
1
H-bond acceptors
5
Rotatable bonds
9
Heavy atoms
34
Rings
4
Aromatic rings
4
Saturated rings
0
Aliphatic rings
0
Stereo centers
1
Undefined stereo
1
Formal charge
0
Heteroatoms
7
Covalent units
1
Fraction Csp3
0.185
Molar refractivity
133.76

Supplementary Information

InChIKey: LLBGTUAEQYJUDJ-UHFFFAOYSA-N
Sinónimos
SCHEMBL3293265LLBGTUAEQYJUDJ-UHFFFAOYSA-N(+/-)-3-[1-(benzyloxy)-4-chloro-2-naphthyl]-2-hydroxypropyl 4-methylbenzenesulfonate
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