Geometry & MOs

Info

ID:	373954
PubChem CID:	131321676
Reduced:	BrSO3H9C11 (1)
Stoich.:	ABC3D9E11 (1)
Weight, g/mol:	244.007326
ΔH_f, kcal/mol:	-81.89
Dipole, Da:	6.45
IP(EA), eV:	-8.97(-1.18)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-(aminomethyl)-4-cyano-5-methylbenzenesulfonyl chloride

Drug info:

PubChemData

Smile

COC1=C(C=C2C(=C1)C=C(S2)Br)CC(=O)O

DOS

IR

Vibrations