Geometry & MOs

Info

ID:	57067
PubChem CID:	22395293
Reduced:	N2S2O5C12H14 (1)
Stoich.:	A2B2C5D12E14 (1)
Weight, g/mol:	212.044899
ΔH_f, kcal/mol:	-175.66
Dipole, Da:	3.08
IP(EA), eV:	-8.68(-0.78)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1,1,1-trifluoro-4-(2-methylphenyl)but-3-yn-2-one

Drug info:

PubChemData

Smile

CC1=NC2=C(C=CC(=C2C=C1)N(S(=O)(=O)C)S(=O)(=O)C)O

DOS

IR

Vibrations