| Formula | H2O3S |
| MW | 82.07 |
| InChIKey | LSNNMFCWUKXFEE-KRMADWITNA-N |
| Entry_Date | 2023-11-01 |
| Net_Charge | 0 |
| 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 | 2 |
| OpenEye_HB_Acceptors | 1 |
| Lipinski_HB_Donors | 2 |
| Lipinski_HB_Acceptors | 3 |
| Lipinski_Violations | 0 |
| XLogP3 | 0 |
| XLogP | -2.81 |
| logP | 0.5468 |
| PSA | 76.74 |
| MR | 13.5351 |
| ABS | 0.55 |
| Solubility | very |
| Aggregator | Pass |
| PM7_Heat_of_Formation_kcal_per_mol | -121.86572 |
| PM7_Total_Energy_ev | -1089.52513 |
| PM7_Electronic_Energy_ev | -2803.23027 |
| PM7_Dipole_Debye | 1.32728 |
| PM7_Point_Group | Cs |
| PM7_HOMO_Energy_ev | -9.695 |
| PM7_LUMO_Energy_ev | 0.63 |
| PM7_COSMO_Area_square_ang | 90.44 |
| PM7_COSMO_Volue_cubic_ang | 73.75 |
| PM7_Electron_Affinity_ev | -0.63 |
| PM7_Ionization_Energy_ev | 9.695 |
| PM7_Energy_Gap_ev | 10.325 |
| PM7_Global_Hardness_ev | 5.1625 |
| PM7_Global_Softness_ev | 0.1937046004842615 |
| PM7_Chemical_Potential_ev | -4.5325 |
| PM7_Electronigativity_ev | 4.5325 |
| PM7_Back_Donation_Energy_ev | -1.290625 |
| PM7_Electrophilicity_ev | 1.9896906779661017 |
| OPENEYE_Name | sulfurous acid |
| SMILES | O=S(O)O |
| Canonical_SMILES | OS(=O)O |
| InChI | 1/H2O3S/c1-4(2)3/h(H2,1,2,3)/f/h1-2H |
| 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:2,3,1,4/E:(1,2)/rA:6nOOOSHH/rB:;;d1s2s3;s2;s3;/rC:;1.5,.866,0;1.5,-.866,0;1,0,0;1.25,1.299,0;1.25,-1.299,0; |
| Duplicates | ChEBI48854 |
| mol2_Path | /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048750-0000048999/ChEBI48854.mol2 |
| pdbqt_Path | /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048750-0000048999/ChEBI48854.pdbqt |
| sdf_Path | /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000048750-0000048999/ChEBI48854.sdf |