Geometry & MOs

Info

ID:	227087
PubChem CID:	87560138
Reduced:	SF3O5H17C18 (1)
Stoich.:	AB3C5D17E18 (1)
Weight, g/mol:	478.106179
ΔH_f, kcal/mol:	-333.79
Dipole, Da:	4.24
IP(EA), eV:	-9.32(-0.86)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[2-benzylsulfonyl-4-methoxy-3-(2-methylphenyl)-6-(trifluoromethyl)phenyl]acetic acid

Drug info:

PubChemData

Smile

COC1=C(C(=C(C(=C1)C(F)(F)F)CC(=O)O)CS(=O)(=O)C)C2=CC=CC=C2

DOS

IR

Vibrations