Geometry & MOs

Info

ID:	427337
PubChem CID:	135157317
Reduced:	SF6O8C29H34 (1)
Stoich.:	AB6C8D29E34 (1)
Weight, g/mol:	874.038804
ΔH_f, kcal/mol:	-668.05
Dipole, Da:	2.21
IP(EA), eV:	-10.46(-1.49)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-[hydroxy-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butoxy]methyl]-2,6-bis[[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butoxy]carbonyl]benzenesulfonic acid

Drug info:

PubChemData

Geometry & MOs

Info

ID:

PubChem CID:

Reduced:

Stoich.:

Weight, g/mol:

ΔH_f, kcal/mol:

Dipole, Da:

IP(EA), eV:

Spin(S_z, S²):

Charge, e:

Chem-info

IUPAC name:

Drug info:

Smile

C1CC(CCC1C(C(F)(F)F)(C(F)(F)F)O)OC(=O)C2=CC(=CC(=C2)S(=O)(=O)O)C(=O)OC3CCC4CC5CC(C4)CC3C5

DOS

IR

Vibrations

Geometry & MOs

Info

ID:

PubChem CID:

Reduced:

Stoich.:

Weight, g/mol:

ΔHf, kcal/mol:

Dipole, Da:

IP(EA), eV:

Spin(Sz, S2):

Charge, e:

Chem-info

IUPAC name:

Drug info:

Smile

C1CC(CCC1C(C(F)(F)F)(C(F)(F)F)O)OC(=O)C2=CC(=CC(=C2)S(=O)(=O)O)C(=O)OC3CCC4CC5CC(C4)CC3C5

DOS

IR

Vibrations

ΔH_f, kcal/mol:

Spin(S_z, S²):