Geometry & MOs

Info

ID:	183019
PubChem CID:	76969288
Reduced:	ClSO4H15C18 (1)
Stoich.:	ABC4D15E18 (1)
Weight, g/mol:	724.075916
ΔH_f, kcal/mol:	-88.79
Dipole, Da:	6.3
IP(EA), eV:	-9.27(-0.96)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(2S)-5-(4-chlorophenyl)-2-(4-methylphenyl)sulfonylpent-4-ynoic acid;(2R)-5-(4-chlorophenyl)-2-(4-methylphenyl)sulfonylpent-4-ynoic acid

Drug info:

PubChemData

Smile

CC1=CC=C(C=C1)S(=O)(=O)[C@H](CC#CC2=CC=C(C=C2)Cl)C(=O)O

DOS

IR

Vibrations