| Formula | F2O2S |
| MW | 102.06 |
| InChIKey | OBTWBSRJZRCYQV-UHFFFAOYNA-N |
| Entry_Date | 2023-11-01 |
| Net_Charge | 0 |
| Number_Atoms | 5 |
| Number_Heavy_Atoms | 5 |
| Number_Rings | 0 |
| Number_Bonds | 4 |
| Rotat_Bonds | 0 |
| Unbranched_Chain | 1 |
| Chiral_Centers | 0 |
| ONatoms | 2 |
| HB_Donor | 0 |
| HB_Acceptor | 2 |
| OpenEye_HB_Donors | 0 |
| OpenEye_HB_Acceptors | 2 |
| Lipinski_HB_Donors | 0 |
| Lipinski_HB_Acceptors | 2 |
| Lipinski_Violations | 0 |
| XLogP3 | 0 |
| XLogP | -0.02 |
| logP | 1.251 |
| PSA | 42.52 |
| MR | 11.18 |
| ABS | 0.55 |
| Solubility | poorly |
| Aggregator | Pass |
| PM7_Heat_of_Formation_kcal_per_mol | -176.50581 |
| PM7_Total_Energy_ev | -1698.75236 |
| PM7_Electronic_Energy_ev | -4212.03584 |
| PM7_Dipole_Debye | 1.94235 |
| PM7_Point_Group | C2v |
| PM7_HOMO_Energy_ev | -12.679 |
| PM7_LUMO_Energy_ev | -1.06 |
| PM7_COSMO_Area_square_ang | 94.21 |
| PM7_COSMO_Volue_cubic_ang | 77.08 |
| PM7_Electron_Affinity_ev | 1.06 |
| PM7_Ionization_Energy_ev | 12.679 |
| PM7_Energy_Gap_ev | 11.619 |
| PM7_Global_Hardness_ev | 5.8095 |
| PM7_Global_Softness_ev | 0.17213185299939754 |
| PM7_Chemical_Potential_ev | -6.8695 |
| PM7_Electronigativity_ev | 6.8695 |
| PM7_Back_Donation_Energy_ev | -1.452375 |
| PM7_Electrophilicity_ev | 4.061453675015062 |
| OPENEYE_Name | sulfuryl fluoride |
| SMILES | O=S(=O)(F)F |
| Canonical_SMILES | FS(=O)(=O)F |
| InChI | 1/F2O2S/c1-5(2,3)4 |
| InChI_3D | 1S/F2O2S/c1-5(2,3)4 |
| AuxInfo | 1/0/N:3,4,1,2,5/E:(1,2)(3,4)/CRV:5.6/rA:5nOOFFS/rB:;;;d1d2s3s4;/rC:;2,0,0;1,1,0;1,-1,0;1,0,0; |
| Duplicates | ChEBI39287 |
| mol2_Path | /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039250-0000039499/ChEBI39287.mol2 |
| pdbqt_Path | /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039250-0000039499/ChEBI39287.pdbqt |
| sdf_Path | /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039250-0000039499/ChEBI39287.sdf |