Geometry & MOs

Info

ID:	198956
PubChem CID:	79178104
Reduced:	FSN2O5C12H13 (1)
Stoich.:	ABC2D5E12F13 (1)
Weight, g/mol:	308.051858
ΔH_f, kcal/mol:	-216.87
Dipole, Da:	5.79
IP(EA), eV:	-9.61(-1.85)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-fluoro-4-[(2-methylphenyl)methylsulfonyl]benzoic acid

Drug info:

PubChemData

Smile

CN1CCN(CC1=O)S(=O)(=O)C2=C(C=C(C=C2)C(=O)O)F

DOS

IR

Vibrations