Geometry & MOs

Info

ID:	167546
PubChem CID:	74845048
Reduced:	NS2O4C20H26 (1)
Stoich.:	AB2C4D20E26 (1)
Weight, g/mol:	424.12524
ΔH_f, kcal/mol:	-118.77
Dipole, Da:	6.31
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.799823
Charge, e:	1

Chem-info

IUPAC name:

[4-(4-ethylphenyl)sulfonyl-1,1-dioxothiolan-3-yl]-[(2-methoxyphenyl)methyl]azanium

Drug info:

PubChemData

Smile

CCC1=CC=C(C=C1)S(=O)(=O)C2CS(=O)(=O)CC2[NH2+]CC3=CC=CC=C3C

DOS

IR

Vibrations