Geometry & MOs

Info

ID:	226731
PubChem CID:	87557899
Reduced:	PO9C21H39 (1)
Stoich.:	AB9C21D39 (1)
Weight, g/mol:	718.361373
ΔH_f, kcal/mol:	-462.85
Dipole, Da:	4.01
IP(EA), eV:	-10.3(0.38)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

calcium;3-dodecyl-4-methylbenzenesulfonate

Drug info:

PubChemData

Smile

CCCCC[C@H]1[C@H](O1)C[C@@H]2[C@@H](O2)CCCCCCCC(=O)OC[C@@H](COP(=O)(O)O)O

DOS

IR

Vibrations