Geometry & MOs

Info

ID:	147645
PubChem CID:	53787302
Reduced:	BrSN2O5H21C29 (1)
Stoich.:	ABC2D5E21F29 (1)
Weight, g/mol:	531.286589
ΔH_f, kcal/mol:	-69.49
Dipole, Da:	6.2
IP(EA), eV:	-9.23(-1.73)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(3,4,5-trimethoxy-2-nitrophenyl)methyl hexadecane-1-sulfonate

Drug info:

PubChemData

Smile

C1C(=C(N2[C@@H](S1)C(C2=O)N3C(=O)C4=CC=CC=C4C3=O)C(=O)OC(C5=CC=CC=C5)C6=CC=CC=C6)CBr

DOS

IR

Vibrations