Geometry & MOs

Info

ID:	43616
PubChem CID:	10321549
Reduced:	ClFN2O6H20C21 (1)
Stoich.:	ABC2D6E20F21 (1)
Weight, g/mol:	450.087942
ΔH_f, kcal/mol:	-244.75
Dipole, Da:	5.13
IP(EA), eV:	-9.71(-0.77)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-[(4-chlorophenyl)-[4-(2-methylpropyl)phenyl]methyl]sulfonyl-1,1,1-trifluoropropane-2,2-diol

Drug info:

PubChemData

Smile

C1=CC=C(C=C1)COC(=O)N[C@@H](C2=CC=C(C=C2)Cl)C(=O)N[C@@H](CC(=O)O)C(=O)CF

DOS

IR

Vibrations