Nombre: [5-formyl-7-iodo-3-methoxy-1-oxo-2-(2-phenylpropan-2-yl)-3H-isoindol-4-yl] methanesulfonate

SMILES: CC(C)(C1=CC=CC=C1)N2C(C3=C(C(=CC(=C3C2=O)I)C=O)OS(=O)(=O)C)OC

Molecular Processing

Molecular formula

C20H20INO6S

Molecular weight

529.35

Exact mass

529.0056

XLogP

3.48

TPSA

89.98

H-bond donors

H-bond acceptors

Rotatable bonds

Heavy atoms

Rings

Aromatic rings

Saturated rings

Aliphatic rings

Stereo centers

Undefined stereo

Formal charge

Heteroatoms

Covalent units

Fraction Csp3

0.3

Molar refractivity

115.41

Supplementary Information

InChIKey: BQMFLDKCMWGXFT-UHFFFAOYSA-N

Sinónimos

SCHEMBL3042708BQMFLDKCMWGXFT-UHFFFAOYSA-N4-methanesulfonyloxy-5-formyl-3-methoxy-7-iodo-2-(1-methyl-1-phenylethyl)isoindolinone