Geometry & MOs

Info

ID:	255903
PubChem CID:	103135513
Reduced:	SCl2O5C13H14 (1)
Stoich.:	AB2C5D13E14 (1)
Weight, g/mol:	312.103145
ΔH_f, kcal/mol:	-210.3
Dipole, Da:	2.83
IP(EA), eV:	-10.14(-1.65)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-ethyl-5-[(5-methyloxolan-2-yl)methylsulfonyl]benzoic acid

Drug info:

PubChemData

Smile

CC1CCC(O1)CS(=O)(=O)C2=CC(=CC(=C2Cl)C(=O)O)Cl

DOS

IR

Vibrations