Geometry & MOs

Info

ID:	81482
PubChem CID:	49854775
Reduced:	SN2O6C27H34 (1)
Stoich.:	AB2C6D27E34 (1)
Weight, g/mol:	517.15928
ΔH_f, kcal/mol:	-229.54
Dipole, Da:	4.73
IP(EA), eV:	-9.2(-0.6)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(2-methyl-1-phenylpropan-2-yl) 2-[(4R,6S)-6-(1,3-benzothiazol-2-ylsulfonylmethyl)-2,2-dimethyl-1,3-dioxan-4-yl]acetate

Drug info:

PubChemData

Smile

CC1(O[C@H](C[C@H](O1)CS(=O)(=O)C2=NC3=CC=CC=C3N2C)CC(=O)OC(C)(C)CC4=CC=CC=C4)C

DOS

IR

Vibrations