Geometry & MOs

Info

ID:	403720
PubChem CID:	135061504
Reduced:	NS2O6H21C22 (1)
Stoich.:	AB2C6D21E22 (1)
Weight, g/mol:	545.184764
ΔH_f, kcal/mol:	-136.93
Dipole, Da:	8.14
IP(EA), eV:	-9.86(-0.89)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

ethyl (E,5S,6S)-7,7,7-trifluoro-6-(4-methoxyanilino)-5-[2-[(S)-(4-methylphenyl)sulfinyl]phenyl]hept-2-enoate

Drug info:

PubChemData

Smile

COC(=O)C1(C[C@H](C(C1)(S(=O)(=O)C2=CC=CC=C2)S(=O)(=O)C3=CC=CC=C3)C=C)C#N

DOS

IR

Vibrations