Geometry & MOs

Info

ID:	405595
PubChem CID:	135074605
Reduced:	INS2O5C28H30 (1)
Stoich.:	ABC2D5E28F30 (1)
Weight, g/mol:	539.180016
ΔH_f, kcal/mol:	-110.25
Dipole, Da:	5.96
IP(EA), eV:	-8.91(-0.89)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[2,2-dimethyl-6-(4-methyl-N-(4-methylphenyl)sulfonylanilino)hex-4-yn-3-yl] 4-methylbenzenesulfonate

Drug info:

PubChemData

Smile

CC1=CC=C(C=C1)S(=O)(=O)N(CC#CC(C(C)(C)C)OS(=O)(=O)C2=CC=C(C=C2)C)C3=CC=C(C=C3)I

DOS

IR

Vibrations