Geometry & MOs

Info

ID:	309428
PubChem CID:	126546205
Reduced:	O33C99H200 (1)
Stoich.:	A33B99C200 (1)
Weight, g/mol:	502.23891
ΔH_f, kcal/mol:	-1735.5
Dipole, Da:	3.14
IP(EA), eV:	-9.5(1.14)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[4-[4-(2-ethylhexanoyloxy)phenyl]sulfonylphenyl] 2-ethylhexanoate

Drug info:

Smile

CCCCCCCCCCOCCC(COCC(C)(COCC(CO)OCC(COCC(COCC(COCC(C)O)O)OCC(CO)OCCCCCCCCCC)OCC(CCOC[C@@H](C)O)OCCCCCCCCCC)COCC(COCC(CO)O)OCC(COCC(CO)OCCCCCCCCCC)OCC(COCC(COC[C@H](C)O)O)O)OCCC(C)O

DOS

IR

Vibrations