Geometry & MOs

Info

ID:	405594
PubChem CID:	135074604
Reduced:	FNS2O5C28H30 (1)
Stoich.:	ABC2D5E28F30 (1)
Weight, g/mol:	651.06101
ΔH_f, kcal/mol:	-156.88
Dipole, Da:	8.63
IP(EA), eV:	-8.96(-0.55)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[6-(4-iodo-N-(4-methylphenyl)sulfonylanilino)-2,2-dimethylhex-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)F

DOS

IR

Vibrations