Geometry & MOs

Info

ID:	56945
PubChem CID:	22395004
Reduced:	ClNSO5C29H32 (1)
Stoich.:	ABCD5E29F32 (1)
Weight, g/mol:	868.584902
ΔH_f, kcal/mol:	-177.17
Dipole, Da:	8.27
IP(EA), eV:	-8.99(-0.56)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2,4-ditert-butylphenolate;titanium(4+)

Drug info:

PubChemData

Smile

CC(C)OC(C1=CC=C(C=C1)C2=CSC=C2)(C(C)NC(=O)C3=C(C=C(C=C3)OC4CCCC4)Cl)C(=O)O

DOS

IR

Vibrations