Geometry & MOs

Info

ID:	229915
PubChem CID:	87569502
Reduced:	O2N3F6H25C29 (1)
Stoich.:	A2B3C6D25E29 (1)
Weight, g/mol:	316.061674
ΔH_f, kcal/mol:	-329.03
Dipole, Da:	5.23
IP(EA), eV:	-9.26(-1.24)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

5-[(4-methylphenyl)sulfonyloxymethyl]-1,4-dioxane-2-carboxylic acid

Drug info:

PubChemData

Smile

C1CN(CC1NC(=O)C2C3=CC=CC=C3C(=O)N2CC4=CC(=CC(=C4)C(F)(F)F)C(F)(F)F)CC5=CC=CC=C5

DOS

IR

Vibrations