Geometry & MOs

Info

ID:	430237
PubChem CID:	135170301
Reduced:	BrO4H13C16 (1)
Stoich.:	AB4C13D16 (1)
Weight, g/mol:	376.033861
ΔH_f, kcal/mol:	-42.38
Dipole, Da:	1.08
IP(EA), eV:	-9.29(-0.59)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[3-[[(1S,4R,5R)-3,7-diazatricyclo[3.3.0.02,4]octan-3-yl]sulfonyl]phenyl]-pentafluoro-lambda6-sulfane

Drug info:

PubChemData

Smile

COC1=C(C=CC(=C1)Br)C2C(=O)[C@@H]3C4C=CC(C3C2=O)O4

DOS

IR

Vibrations