Geometry & MOs

Info

ID:	148365
PubChem CID:	53788027
Reduced:	SO5C21H26 (1)
Stoich.:	AB5C21D26 (1)
Weight, g/mol:	458.371973
ΔH_f, kcal/mol:	-121.78
Dipole, Da:	5.61
IP(EA), eV:	-9.36(-0.08)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(4-methyl-4-nitrotetracosyl) nitrate

Drug info:

PubChemData

Smile

CC#CCC(CC#CC)(C(=O)OC(C)(C)C)S(=O)(=O)C1=CC=C(C=C1)OC

DOS

IR

Vibrations