| Formula | F4S |
| MW | 108.06 |
| InChIKey | LHCRVNLSMWRDKN-UHFFFAOYNA-N |
| Entry_Date | 2023-11-01 |
| Net_Charge | 2 |
| Number_Atoms | 5 |
| Number_Heavy_Atoms | 5 |
| Number_Rings | 0 |
| Number_Bonds | 4 |
| Rotat_Bonds | 0 |
| Unbranched_Chain | 1 |
| Chiral_Centers | 0 |
| ONatoms | 0 |
| HB_Donor | 0 |
| HB_Acceptor | 0 |
| OpenEye_HB_Donors | 0 |
| OpenEye_HB_Acceptors | 0 |
| Lipinski_HB_Donors | 0 |
| Lipinski_HB_Acceptors | 0 |
| Lipinski_Violations | 0 |
| XLogP3 | 0 |
| XLogP | 0.25 |
| logP | 2.329 |
| PSA | 25.3 |
| MR | 12.023 |
| ABS | 0.55 |
| Solubility | insoluble |
| Aggregator | Pass |
| PM7_Heat_of_Formation_kcal_per_mol | 414.6045 |
| PM7_Total_Energy_ev | -2013.12098 |
| PM7_Electronic_Energy_ev | -4726.92648 |
| PM7_Dipole_Debye | 0.00031 |
| PM7_Point_Group | Td |
| PM7_HOMO_Energy_ev | -29.157 |
| PM7_LUMO_Energy_ev | 0 |
| PM7_COSMO_Area_square_ang | 97.76 |
| PM7_COSMO_Volue_cubic_ang | 80.45 |
| PM7_Electron_Affinity_ev | 0.822 |
| PM7_Ionization_Energy_ev | -13.973 |
| PM7_Energy_Gap_ev | 13.973 |
| PM7_Global_Hardness_ev | 6.9865 |
| PM7_Global_Softness_ev | 0.14313318542904171 |
| PM7_Chemical_Potential_ev | -6.3475 |
| PM7_Electronigativity_ev | 6.3475 |
| PM7_Back_Donation_Energy_ev | -1.746625 |
| PM7_Electrophilicity_ev | 2.883472142703786 |
| OPENEYE_Name | BLAH |
| SMILES | F[S+2](F)(F)F |
| Canonical_SMILES | FS(F)(F)F |
| InChI | 1/F4S/c1-5(2,3)4/q+2 |
| InChI_3D | 1S/F4S/c1-5(2,3)4 |
| AuxInfo | 1/0/N:1,2,3,4,5/E:(1,2,3,4)/CRV:5+2/rA:5nFFFFS+2/rB:;;;s1s2s3s4;/rC:;1,1,0;1,-1,0;2,0,0;1,0,0; |
| Duplicates | ChEBI30495 |
| mol2_Path | /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030250-0000030499/ChEBI30495.mol2 |
| pdbqt_Path | /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030250-0000030499/ChEBI30495.pdbqt |
| sdf_Path | /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000030250-0000030499/ChEBI30495.sdf |