Geometry & MOs

Info

ID:	52353
PubChem CID:	12015193
Reduced:	NSO6C20H23 (1)
Stoich.:	ABC6D20E23 (1)
Weight, g/mol:	222.125594
ΔH_f, kcal/mol:	-217.13
Dipole, Da:	6.87
IP(EA), eV:	-8.51(-0.76)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-tert-butyl-2-methoxy-5-methylbenzoic acid

Drug info:

PubChemData

Smile

CC1=CC=C(C=C1)S(=O)(=O)N2CCCC3=C2CCC(=C3C(=O)OC)C(=O)OC

DOS

IR

Vibrations