Geometry & MOs

Info

ID:	233048
PubChem CID:	87691834
Reduced:	S3N9F11O15H58C66 (1)
Stoich.:	A3B9C11D15E58F66 (1)
Weight, g/mol:	234.019809
ΔH_f, kcal/mol:	-955.57
Dipole, Da:	7.18
IP(EA), eV:	-8.4(-1.41)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(Z)-3-ethenoxy-2-ethenyl-4-sulfobut-3-enoic acid

Drug info:

Smile

COC1=C(C=C(C=C1)CC2=C(N=C(S2)CNC(=O)COC3=CC=C(C=C3)OC(F)(F)F)C(=O)N)OC.CSC1=CC=CC=C1CC2=C(N=C(O2)CNC(=O)COC3=CC=C(C=C3)OC(F)(F)F)C(=O)N.C1=CC(=CC=C1OCC(=O)NCC2=NC(=CS2)C(=O)NCC3=CC(=C(C=C3)F)F)OC(F)(F)F

DOS

IR

Vibrations