Geometry & MOs

Info

ID:	339020
PubChem CID:	127260031
Reduced:	NSO5C11H13 (1)
Stoich.:	ABC5D11E13 (1)
Weight, g/mol:	429.106851
ΔH_f, kcal/mol:	-118.83
Dipole, Da:	5.02
IP(EA), eV:	-10.36(-0.81)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[5-amino-2-(4-butoxyphenyl)sulfanylphenyl] benzenesulfonate

Drug info:

PubChemData

Smile

C1CC(CC1[N+](=O)[O-])OS(=O)(=O)C2=CC=CC=C2

DOS

IR

Vibrations