Geometry & MOs

Info

ID:	187258
PubChem CID:	77551199
Reduced:	FNaN3O5C28H32 (1)
Stoich.:	ABC3D5E28F32 (1)
Weight, g/mol:	312.027929
ΔH_f, kcal/mol:	-177.36
Dipole, Da:	6.28
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.750001
Charge, e:	0

Chem-info

IUPAC name:

3-methylsulfonyl-2-(1,1,1-trifluoropropan-2-yloxy)benzoic acid

Drug info:

PubChemData

Smile

CC1=CC=C(C=C1)CNC(=O)C2=NN(C(=C2C(C)C)C=CC(CC(CC(=O)O)O)O)C3=CC=C(C=C3)F.[Na]

DOS

IR

Vibrations