Geometry & MOs

Info

ID:	135911
PubChem CID:	51957036
Reduced:	ClSN2O4C18H18 (1)
Stoich.:	ABC2D4E18F18 (1)
Weight, g/mol:	496.076766
ΔH_f, kcal/mol:	-79.87
Dipole, Da:	7.27
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.770320
Charge, e:	-1

Chem-info

IUPAC name:

[4-chloro-6-(4-pyrrolidin-1-ylsulfonylphenyl)sulfonyliminocyclohexa-2,4-dien-1-ylidene]-pyrrolidin-1-ylmethanolate

Drug info:

PubChemData

Smile

COC1=CC=C(C=C1)S(=O)(=O)N=C2C=C(C=CC2=C(N3CCCC3)[O-])Cl

DOS

IR

Vibrations