| Formula | Cl2O2S |
| MW | 134.96 |
| InChIKey | YBBRCQOCSYXUOC-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 | 0.7 |
| logP | 1.7896 |
| PSA | 42.52 |
| MR | 20.67 |
| ABS | 0.55 |
| Solubility | very |
| Aggregator | Pass |
| PM7_Heat_of_Formation_kcal_per_mol | -81.49438 |
| PM7_Total_Energy_ev | -1300.59389 |
| PM7_Electronic_Energy_ev | -3537.92729 |
| PM7_Dipole_Debye | 1.1756 |
| PM7_Point_Group | C2v |
| PM7_HOMO_Energy_ev | -12.491 |
| PM7_LUMO_Energy_ev | -2.815 |
| PM7_COSMO_Area_square_ang | 119.14 |
| PM7_COSMO_Volue_cubic_ang | 107.22 |
| PM7_Electron_Affinity_ev | 2.815 |
| PM7_Ionization_Energy_ev | 12.491 |
| PM7_Energy_Gap_ev | 9.676 |
| PM7_Global_Hardness_ev | 4.838 |
| PM7_Global_Softness_ev | 0.20669698222405952 |
| PM7_Chemical_Potential_ev | -7.653 |
| PM7_Electronigativity_ev | 7.653 |
| PM7_Back_Donation_Energy_ev | -1.2095 |
| PM7_Electrophilicity_ev | 6.052956696982224 |
| OPENEYE_Name | sulfuryl chloride |
| SMILES | O=S(=O)(Cl)Cl |
| Canonical_SMILES | ClS(=O)(=O)Cl |
| InChI | 1/Cl2O2S/c1-5(2,3)4 |
| InChI_3D | 1S/Cl2O2S/c1-5(2,3)4 |
| AuxInfo | 1/0/N:4,5,1,2,3/E:(1,2)(3,4)/CRV:5.6/rA:5nOOSClCl/rB:;d1d2;s3;s3;/rC:;2,0,0;1,0,0;1,1,0;1,-1,0; |
| Duplicates | ChEBI29291 |
| mol2_Path | /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029250-0000029499/ChEBI29291.mol2 |
| pdbqt_Path | /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029250-0000029499/ChEBI29291.pdbqt |
| sdf_Path | /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029250-0000029499/ChEBI29291.sdf |