| Formula | O3S |
| MW | 80.06 |
| InChIKey | LSNNMFCWUKXFEE-OBQGZCDVNA-L |
| Entry_Date | 2023-11-01 |
| Net_Charge | -2 |
| Number_Atoms | 6 |
| Number_Heavy_Atoms | 4 |
| Number_Rings | 0 |
| Number_Bonds | 5 |
| Rotat_Bonds | 0 |
| Unbranched_Chain | 1 |
| Chiral_Centers | 0 |
| ONatoms | 3 |
| HB_Donor | 2 |
| HB_Acceptor | 3 |
| OpenEye_HB_Donors | 0 |
| OpenEye_HB_Acceptors | 3 |
| Lipinski_HB_Donors | 0 |
| Lipinski_HB_Acceptors | 3 |
| Lipinski_Violations | 0 |
| XLogP3 | 0 |
| XLogP | -4.14 |
| logP | 0.5468 |
| PSA | 76.74 |
| MR | 13.5351 |
| ABS | 0.85 |
| Solubility | very |
| Aggregator | Pass |
| PM7_Heat_of_Formation_kcal_per_mol | -21.60383 |
| PM7_Total_Energy_ev | -1058.52034 |
| PM7_Electronic_Energy_ev | -2415.20167 |
| PM7_Dipole_Debye | 6.13145 |
| PM7_Point_Group | Cs |
| PM7_HOMO_Energy_ev | 2.589 |
| PM7_LUMO_Energy_ev | 13.189 |
| PM7_COSMO_Area_square_ang | 88.34 |
| PM7_COSMO_Volue_cubic_ang | 71.49 |
| PM7_Electron_Affinity_ev | -13.189 |
| PM7_Ionization_Energy_ev | -2.589 |
| PM7_Energy_Gap_ev | 10.6 |
| PM7_Global_Hardness_ev | 5.3 |
| PM7_Global_Softness_ev | 0.18867924528301888 |
| PM7_Chemical_Potential_ev | 7.889 |
| PM7_Electronigativity_ev | -7.889 |
| PM7_Back_Donation_Energy_ev | -1.325 |
| PM7_Electrophilicity_ev | 5.871351037735849 |
| OPENEYE_Name | sulfite |
| SMILES | [O-]S(=O)[O-] |
| Canonical_SMILES | OS(=O)O |
| InChI | 1/H2O3S/c1-4(2)3/h(H2,1,2,3)/p-2/fO3S/q-2 |
| InChI_3D | 1S/H2O3S/c1-4(2)3/h(H2,1,2,3) |
| AuxInfo | 1/1/N:1,2,3,4/E:(1,2,3)/F:m/E:m/rA:4nO-O-OS/rB:;;s1s2d3;/rC:;1.5,.866,0;1.5,-.866,0;1,0,0; |
| Duplicates | ChEBI17359;ChEBI29405_s0;ChEBI86477_m1;ChEBI186946_m1 |
| mol2_Path | /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017250-0000017499/ChEBI17359.mol2 |
| pdbqt_Path | /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017250-0000017499/ChEBI17359.pdbqt |
| sdf_Path | /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017250-0000017499/ChEBI17359.sdf |