Geometry & MOs

Info

ID:

183046

PubChem CID:

76971084

Reduced:

SO5C18H20 (1)

Stoich.:

AB5C18D20 (1)

Weight, g/mol:

1480.340357

ΔHf, kcal/mol:

-160.8

Dipole, Da:

4.99

IP(EA), eV:

 -10.12(-1.0)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

tetrasodium;[(1R,3E,4S)-3-[(4-formylphenyl)methylidene]-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonate;[(1R,3E,4R)-3-[(4-formylphenyl)methylidene]-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonate;[(1S,3E,4S)-3-[(4-formylphenyl)methylidene]-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonate;[(1S,3E,4R)-3-[(4-formylphenyl)methylidene]-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonate

Drug info:

PubChemData

Smile

CC1([C@H]\2CC[C@@]1(C(=O)/C2=C/C3=CC=C(C=C3)C=O)CS(=O)(=O)O)C

DOS

IR

Vibrations