Geometry & MOs

Info

ID:	408055
PubChem CID:	135080810
Reduced:	GaS3N8O11H22C38 (1)
Stoich.:	AB3C8D11E22F38 (1)
Weight, g/mol:	256.093329
ΔH_f, kcal/mol:	100.38
Dipole, Da:	7.91
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 3.546353
Charge, e:	0

Chem-info

IUPAC name:

[(Z)-3-ethyl-1-fluoropent-1-enyl]sulfonylbenzene

Drug info:

PubChemData

Smile

C1=CC2=C(C=C1C#CCCCC(=O)O)C3=NC4=NC(=NC5=C6C=CC(=CC6=C7N5[Ga]N3C2=NC8=NC(=N7)C9=C8C=C(C=C9)S(=O)(=O)O)S(=O)(=O)O)C1=C4C=CC(=C1)S(=O)(=O)O

DOS

IR

Vibrations