Geometry & MOs

Info

ID:	255899
PubChem CID:	103135490
Reduced:	BrFSO5C13H14 (1)
Stoich.:	ABCD5E13F14 (1)
Weight, g/mol:	298.087495
ΔH_f, kcal/mol:	-240.02
Dipole, Da:	4.23
IP(EA), eV:	-10.13(-1.71)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-methyl-3-[(5-methyloxolan-2-yl)methylsulfonyl]benzoic acid

Drug info:

PubChemData

Smile

CC1CCC(O1)CS(=O)(=O)C2=CC(=CC(=C2F)C(=O)O)Br

DOS

IR

Vibrations