Geometry & MOs

Info

ID:	338445
PubChem CID:	127259137
Reduced:	O5H12C13 (1)
Stoich.:	A5B12C13 (1)
Weight, g/mol:	416.111602
ΔH_f, kcal/mol:	-186.03
Dipole, Da:	6.87
IP(EA), eV:	-9.36(-0.93)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[2-hept-2-ynylsulfanyl-3-(4-methylphenyl)sulfonylphenyl] acetate

Drug info:

PubChemData

Smile

CC1=CC(=O)OC2=C1C=CC(=C2)OCOC(=O)C

DOS

IR

Vibrations