Geometry & MOs

Info

ID:	10547
PubChem CID:	104041
Reduced:	NSO4C18H19 (1)
Stoich.:	ABC4D18E19 (1)
Weight, g/mol:	345.103479
ΔH_f, kcal/mol:	-88.53
Dipole, Da:	4.41
IP(EA), eV:	-7.54(-0.68)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-(2-methyl-5-phenyl-1,3-benzoxazol-3-ium-3-yl)butane-2-sulfonate

Drug info:

PubChemData

Smile

CC1=[N+](C2=C(O1)C=CC(=C2)C3=CC=CC=C3)CCC(C)S(=O)(=O)[O-]

DOS

IR

Vibrations