Geometry & MOs

Info

ID:	163296
PubChem CID:	57711931
Reduced:	S3O5H17C20 (1)
Stoich.:	A3B5C17D20 (1)
Weight, g/mol:	350.172939
ΔH_f, kcal/mol:	-128.61
Dipole, Da:	8.93
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.760850
Charge, e:	0

Chem-info

IUPAC name:

(3aS,5S,6aS)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole

Drug info:

PubChemData

Smile

C1=CC=C2C(=C1)[S+](C3=CC=CC=C3S2(=O)=O)C4=CC=C(C=C4)S(=O)(=O)CCO

DOS

IR

Vibrations