Geometry & MOs

Info

ID:	376529
PubChem CID:	134222547
Reduced:	SO5C9H14 (2)
Stoich.:	AB5C9D14 (2)
Weight, g/mol:	428.081089
ΔH_f, kcal/mol:	-462.38
Dipole, Da:	2.04
IP(EA), eV:	-11.08(-0.75)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-[(4-formyloxy-3-sulfocyclohexyl)methyl]-2-sulfocyclohexane-1-carboxylic acid

Drug info:

PubChemData

Smile

C1CC2(CCC3(CCC(C(C3)S(=O)(=O)O)OC=O)CC2)CC(C1C(=O)O)S(=O)(=O)O

DOS

IR

Vibrations