| Formula | ClFO2S |
| MW | 118.51 |
| InChIKey | IXPAAHZTOUOJJM-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 | 0.46 |
| logP | 1.5203 |
| PSA | 42.52 |
| MR | 15.925 |
| ABS | 0.55 |
| Solubility | moderately |
| Aggregator | Pass |
| PM7_Heat_of_Formation_kcal_per_mol | -129.19219 |
| PM7_Total_Energy_ev | -1499.68214 |
| PM7_Electronic_Energy_ev | -3870.6668 |
| PM7_Dipole_Debye | 1.55334 |
| PM7_Point_Group | Cs |
| PM7_HOMO_Energy_ev | -12.491 |
| PM7_LUMO_Energy_ev | -2.092 |
| PM7_COSMO_Area_square_ang | 107.02 |
| PM7_COSMO_Volue_cubic_ang | 92.27 |
| PM7_Electron_Affinity_ev | 2.092 |
| PM7_Ionization_Energy_ev | 12.491 |
| PM7_Energy_Gap_ev | 10.399 |
| PM7_Global_Hardness_ev | 5.1995 |
| PM7_Global_Softness_ev | 0.19232618521011635 |
| PM7_Chemical_Potential_ev | -7.2915 |
| PM7_Electronigativity_ev | 7.2915 |
| PM7_Back_Donation_Energy_ev | -1.299875 |
| PM7_Electrophilicity_ev | 5.112604312914703 |
| OPENEYE_Name | sulfuryl chloride fluoride |
| SMILES | O=S(=O)(F)Cl |
| Canonical_SMILES | FS(=O)(=O)Cl |
| InChI | 1/ClFO2S/c1-5(2,3)4 |
| InChI_3D | 1S/ClFO2S/c1-5(2,3)4 |
| AuxInfo | 1/0/N:5,3,1,2,4/E:(3,4)/CRV:5.6/rA:5nOOFSCl/rB:;;d1d2s3;s4;/rC:;2,0,0;1,1,0;1,0,0;1,-1,0; |
| Duplicates | ChEBI39445 |
| mol2_Path | /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039250-0000039499/ChEBI39445.mol2 |
| pdbqt_Path | /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039250-0000039499/ChEBI39445.pdbqt |
| sdf_Path | /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000039250-0000039499/ChEBI39445.sdf |