Geometry & MOs

Info

ID:	135923
PubChem CID:	51957048
Reduced:	BrClSN2O3H15C17 (1)
Stoich.:	ABCD2E3F15G17 (1)
Weight, g/mol:	414.92807
ΔH_f, kcal/mol:	-60.9
Dipole, Da:	7.12
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.120412
Charge, e:	-2

Chem-info

IUPAC name:

3-(4-bromo-2-chloro-6-methylphenyl)azanidylsulfonyl-4-methylbenzoate

Drug info:

PubChemData

Smile

CC1=CC(=CC(=C1[N-]S(=O)(=O)C2=CC=C(C=C2)N3CCCC3=O)Cl)Br

DOS

IR

Vibrations