3DMET: B01514

Universal description

 
Entry B01514
Name trithionate; (O3S.S.SO3)2-
Formula O6S3
Weight 192.174
Canonical SMILES [O-]S(=O)(=O)SS(=O)(=O)[O-]
InChI 1/H2O6S3/c1-8(2,3)7-9(4,5)6/h(H,1,2,3)(H,4,5,6)/p-2
KEGG C01861
 

2D and 3D-structures/descriptors

 
2D-Structure

3D-structure (visualized by JSmol)
 

2D descriptors

3D descriptors

Formal charge -2
Weight 192.192
LogP(o/w) -0.742
SlogP -1.36
LogS -0.9904
SMR 2.69864
TPSA (A2) 102.42
Number of rings 0
Number of atoms 9
   Chiral atoms 0
   H-bond acceptor 0
   H-bond donor 0
   Acidic atoms 6
   Basic atoms 0
   Aromatic atoms 0
    Heavy atoms 9
Number of bonds 8
   Single bonds 8
   Rotatable single bonds 2
   Double bonds 0
   Triple bonds 0
   Aromatic bonds 0
Volume (A3) 98
ASA (A2) 273.254
VSA (A2) 134.012
Density 1.96114
Diameter 4
Dipole (debye) 0.857364
Globularity 0.188963
Potential energy (kcal/mol) -2.90203
   angle bend energy 12.3318
   electrostatic energy -14.4113
   non-bond energy -14.9983
   out-of-plane energy 0
   solvation energy -214.388
   bond stretch-bend energy -1.00543
   torsion energy 0.196077
   Van del Waals energy -0.586917