Geometry & MOs

Info

ID:	441389
PubChem CID:	135234467
Reduced:	S2O9C13H18 (1)
Stoich.:	A2B9C13D18 (1)
Weight, g/mol:	350.107357
ΔH_f, kcal/mol:	-349.29
Dipole, Da:	1.51
IP(EA), eV:	-9.36(-1.04)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(4S)-2-[4-(4-chlorophenyl)-2,6-dimethylphenyl]-4-prop-2-ynylcyclopentane-1,3-dione

Drug info:

PubChemData

Smile

C1=C(C=C(C=C1OCCCS(=O)(=O)O)OCCCS(=O)(=O)O)C=O

DOS

IR

Vibrations