Geometry & MOs

Info

ID:	427376
PubChem CID:	135157885
Reduced:	O2C13H13 (2)
Stoich.:	A2B13C13 (2)
Weight, g/mol:	428.111659
ΔH_f, kcal/mol:	-142.14
Dipole, Da:	1.8
IP(EA), eV:	-8.48(-0.78)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3,3,3-trifluoro-2-(3-propanoyloxyadamantane-1-carbonyl)oxypropane-1-sulfonic acid

Drug info:

PubChemData

Smile

CC1(C2=CC=CC3=C2C(=CC=C3)C4=C1C=C(C=C4)CC(=O)OC)OC(=O)C(C)(C)C

DOS

IR

Vibrations