Geometry & MOs

Info

ID:	301977
PubChem CID:	123106153
Reduced:	ClNSO3C18H20 (1)
Stoich.:	ABCD3E18F20 (1)
Weight, g/mol:	326.118795
ΔH_f, kcal/mol:	-81.77
Dipole, Da:	4.95
IP(EA), eV:	-8.56(-0.4)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

methyl 4-[(1-butan-2-yloxy-1-oxopropan-2-yl)sulfinylmethyl]benzoate

Drug info:

PubChemData

Smile

CCOC1=CC=CC=C1NC(=O)C(C)S(=O)CC2=CC(=CC=C2)Cl

DOS

IR

Vibrations