Geometry & MOs

Info

ID:	86829
PubChem CID:	49889549
Reduced:	NCl2S2O6H17C24 (1)
Stoich.:	AB2C2D6E17F24 (1)
Weight, g/mol:	483.061043
ΔH_f, kcal/mol:	-169.72
Dipole, Da:	8.87
IP(EA), eV:	-9.38(-1.06)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[3-[(Z)-[3-[(4-fluorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenyl] 4-methylbenzenesulfonate

Drug info:

PubChemData

Smile

COC1=CC=C(C=C1)S(=O)(=O)OC2=CC=CC(=C2)/C=C\3/C(=O)N(C(=O)S3)CC4=C(C=C(C=C4)Cl)Cl

DOS

IR

Vibrations