Geometry & MOs

Info

ID:	372925
PubChem CID:	131307108
Reduced:	BrSO3H9C11 (1)
Stoich.:	ABC3D9E11 (1)
Weight, g/mol:	237.009579
ΔH_f, kcal/mol:	-80.58
Dipole, Da:	5.44
IP(EA), eV:	-9.17(-1.29)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

5-(hydroxymethyl)-4-nitro-1-benzothiophene-2-carbaldehyde

Drug info:

PubChemData

Smile

CCOC1=CC2=C(C=CS2)C(=C1Br)C(=O)O

DOS

IR

Vibrations