Geometry & MOs

Info

ID:	266598
PubChem CID:	103574342
Reduced:	BrNaS2O4C6H6 (1)
Stoich.:	ABC2D4E6F6 (1)
Weight, g/mol:	236.10823
ΔH_f, kcal/mol:	-199.25
Dipole, Da:	10.41
IP(EA), eV:	-9.47(-0.95)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-hydroxy-4-propylcycloheptane-1-sulfonic acid

Drug info:

PubChemData

Smile

CC1=C(C=C(S1)C(O)S(=O)(=O)[O-])Br.[Na+]

DOS

IR

Vibrations