Geometry & MOs

Info

ID:	81682
PubChem CID:	49855007
Reduced:	ClSO4C22H27 (1)
Stoich.:	ABC4D22E27 (1)
Weight, g/mol:	483.132729
ΔH_f, kcal/mol:	-160.32
Dipole, Da:	2.79
IP(EA), eV:	-8.94(-0.63)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[4-[2-(cyanomethyl)-3-[4-(trifluoromethoxy)phenoxy]propyl]sulfanyl-2-methylphenoxy]-2-methylpropanoic acid

Drug info:

PubChemData

Smile

CCC(COC1=CC=C(C=C1)Cl)CSC2=CC(=C(C=C2)OC(C)(C)C(=O)O)C

DOS

IR

Vibrations