Geometry & MOs

Info

ID:

401087

PubChem CID:

135050059

Reduced:

S16O36C109H124 (1)

Stoich.:

A16B36C109D124 (1)

Weight, g/mol:

218.094294

ΔHf, kcal/mol:

-1250.67

Dipole, Da:

7.45

IP(EA), eV:

 -7.92(-0.78)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

methyl (Z)-2-benzoylpent-3-enoate

Drug info:

PubChemData

Smile

CC1=CC=C(C=C1)S(=O)(=O)OCC(COS(=O)(=O)C2=CC=C(C=C2)C)(COS(=O)(=O)C3=CC=C(C=C3)C)CSCC(CSCC(COS(=O)(=O)C4=CC=C(C=C4)C)(COS(=O)(=O)C5=CC=C(C=C5)C)COS(=O)(=O)C6=CC=C(C=C6)C)(CSCC(COS(=O)(=O)C7=CC=C(C=C7)C)(COS(=O)(=O)C8=CC=C(C=C8)C)COS(=O)(=O)C9=CC=C(C=C9)C)CSCC(COS(=O)(=O)C1=CC=C(C=C1)C)(COS(=O)(=O)C1=CC=C(C=C1)C)COS(=O)(=O)C1=CC=C(C=C1)C

DOS

IR

Vibrations