| Formula | HO2S |
| MW | 65.07 |
| InChIKey | RBICMFAECANSMK-ZJBIXBQZNA-M |
| Entry_Date | 2023-11-01 |
| Net_Charge | -1 |
| Number_Atoms | 5 |
| Number_Heavy_Atoms | 3 |
| Number_Rings | 0 |
| Number_Bonds | 4 |
| Rotat_Bonds | 2 |
| Unbranched_Chain | 3 |
| Chiral_Centers | 0 |
| ONatoms | 2 |
| HB_Donor | 1 |
| HB_Acceptor | 1 |
| OpenEye_HB_Donors | 1 |
| OpenEye_HB_Acceptors | 2 |
| Lipinski_HB_Donors | 1 |
| Lipinski_HB_Acceptors | 2 |
| Lipinski_Violations | 0 |
| XLogP3 | 0 |
| XLogP | -0.49 |
| logP | 0.3208 |
| PSA | 68.26 |
| MR | 12.6998 |
| ABS | 0.85 |
| Solubility | very |
| Aggregator | Pass |
| PM7_Heat_of_Formation_kcal_per_mol | -34.20033 |
| PM7_Total_Energy_ev | -778.88271 |
| PM7_Electronic_Energy_ev | -1669.82101 |
| PM7_Dipole_Debye | 1.5154 |
| PM7_Point_Group | Cs |
| PM7_HOMO_Energy_ev | -2.751 |
| PM7_LUMO_Energy_ev | 5.039 |
| PM7_COSMO_Area_square_ang | 81.88 |
| PM7_COSMO_Volue_cubic_ang | 64.91 |
| PM7_Electron_Affinity_ev | -5.039 |
| PM7_Ionization_Energy_ev | 2.751 |
| PM7_Energy_Gap_ev | 7.79 |
| PM7_Global_Hardness_ev | 3.895 |
| PM7_Global_Softness_ev | 0.25673940949935814 |
| PM7_Chemical_Potential_ev | 1.144 |
| PM7_Electronigativity_ev | -1.144 |
| PM7_Back_Donation_Energy_ev | -0.97375 |
| PM7_Electrophilicity_ev | 0.168002053915276 |
| OPENEYE_Name | BLAH |
| SMILES | OO[S-] |
| Canonical_SMILES | OOS |
| InChI | 1/H2O2S/c1-2-3/h1,3H/p-1/fHO2S/h3h/q-1 |
| InChI_3D | 1S/H2O2S/c1-2-3/h1,3H |
| AuxInfo | 1/1/N:1,2,3/F:m/rA:4nOOS-H/rB:s1;s2;s1;/rC:;1,0,0;1.5,.866,0;-.25,-.433,0; |
| Duplicates | ChEBI29409_s0 |
| mol2_Path | /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029250-0000029499/ChEBI29409_s0.mol2 |
| pdbqt_Path | /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029250-0000029499/ChEBI29409_s0.pdbqt |
| sdf_Path | /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029250-0000029499/ChEBI29409_s0.sdf |