| Formula | HFO3S |
| MW | 100.07 |
| InChIKey | UQSQSQZYBQSBJZ-QEZKKOIZNA-N |
| Entry_Date | 2023-11-01 |
| Net_Charge | 0 |
| Number_Atoms | 6 |
| Number_Heavy_Atoms | 5 |
| Number_Rings | 0 |
| Number_Bonds | 5 |
| Rotat_Bonds | 1 |
| Unbranched_Chain | 1 |
| Chiral_Centers | 0 |
| ONatoms | 3 |
| HB_Donor | 1 |
| HB_Acceptor | 3 |
| OpenEye_HB_Donors | 1 |
| OpenEye_HB_Acceptors | 2 |
| Lipinski_HB_Donors | 1 |
| Lipinski_HB_Acceptors | 3 |
| Lipinski_Violations | 0 |
| XLogP3 | 0 |
| XLogP | -1.15 |
| logP | 0.8395 |
| PSA | 62.75 |
| MR | 12.7008 |
| ABS | 0.55 |
| Solubility | very |
| Aggregator | Pass |
| PM7_Heat_of_Formation_kcal_per_mol | -176.9005 |
| PM7_Total_Energy_ev | -1542.0963 |
| PM7_Electronic_Energy_ev | -4107.68221 |
| PM7_Dipole_Debye | 2.71614 |
| PM7_Point_Group | C1 |
| PM7_HOMO_Energy_ev | -12.413 |
| PM7_LUMO_Energy_ev | -0.63 |
| PM7_COSMO_Area_square_ang | 96.64 |
| PM7_COSMO_Volue_cubic_ang | 79.56 |
| PM7_Electron_Affinity_ev | 0.63 |
| PM7_Ionization_Energy_ev | 12.413 |
| PM7_Energy_Gap_ev | 11.783 |
| PM7_Global_Hardness_ev | 5.8915 |
| PM7_Global_Softness_ev | 0.1697360604260375 |
| PM7_Chemical_Potential_ev | -6.5215 |
| PM7_Electronigativity_ev | 6.5215 |
| PM7_Back_Donation_Energy_ev | -1.472875 |
| PM7_Electrophilicity_ev | 3.6094341211915473 |
| OPENEYE_Name | sulfurofluoridic acid |
| SMILES | O=S(=O)(O)F |
| Canonical_SMILES | OS(=O)(=O)F |
| InChI | 1/FHO3S/c1-5(2,3)4/h(H,2,3,4)/f/h2H |
| InChI_3D | 1S/FHO3S/c1-5(2,3)4/h(H,2,3,4) |
| AuxInfo | 1/1/N:4,1,2,3,5/E:(2,3,4)/F:4,3,1,2,5/E:(3,4)/CRV:5.6/rA:6nOOOFSH/rB:;;;d1d2s3s4;s3;/rC:;2,0,0;1,1,0;1,-1,0;1,0,0;.567,1.25,0; |
| Duplicates | ChEBI193136 |
| mol2_Path | /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193000-0000193249/ChEBI193136.mol2 |
| pdbqt_Path | /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193000-0000193249/ChEBI193136.pdbqt |
| sdf_Path | /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193000-0000193249/ChEBI193136.sdf |