Geometry & MOs

Info

ID:	15049
PubChem CID:	427935
Reduced:	S2O5C20H27 (1)
Stoich.:	A2B5C20D27 (1)
Weight, g/mol:	411.129991
ΔH_f, kcal/mol:	-203.78
Dipole, Da:	2.85
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.775390
Charge, e:	1

Chem-info

IUPAC name:

[2-(1-carboxy-2-methylpropan-2-yl)phenyl]-dimethylsulfanium;4-methylbenzenesulfonic acid

Drug info:

PubChemData

Smile

CC1=CC=C(C=C1)S(=O)(=O)O.CC(C)(CC(=O)O)C1=CC=CC=C1[S+](C)C

DOS

IR

Vibrations