| Formula | CH3FO2S |
| MW | 98.09 |
| InChIKey | KNWQLFOXPQZGPX-UHFFFAOYNA-N |
| Entry_Date | 2023-09-01 |
| Net_Charge | 0 |
| Number_Atoms | 8 |
| Number_Heavy_Atoms | 5 |
| Number_Rings | 0 |
| Number_Bonds | 7 |
| 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 | -0.28 |
| logP | 0.9963 |
| PSA | 42.52 |
| MR | 15.936 |
| ABS | 0.55 |
| Solubility | soluble |
| Aggregator | Pass |
| PM7_Heat_of_Formation_kcal_per_mol | -136.15924 |
| PM7_Total_Energy_ev | -1396.57138 |
| PM7_Electronic_Energy_ev | -3938.84704 |
| PM7_Dipole_Debye | 4.65815 |
| PM7_Point_Group | Cs |
| PM7_HOMO_Energy_ev | -11.938 |
| PM7_LUMO_Energy_ev | 0.098 |
| PM7_COSMO_Area_square_ang | 105.62 |
| PM7_COSMO_Volue_cubic_ang | 90.94 |
| PM7_Electron_Affinity_ev | -0.098 |
| PM7_Ionization_Energy_ev | 11.938 |
| PM7_Energy_Gap_ev | 12.036 |
| PM7_Global_Hardness_ev | 6.018 |
| PM7_Global_Softness_ev | 0.16616816218012628 |
| PM7_Chemical_Potential_ev | -5.92 |
| PM7_Electronigativity_ev | 5.92 |
| PM7_Back_Donation_Energy_ev | -1.5045 |
| PM7_Electrophilicity_ev | 2.911797939514789 |
| OPENEYE_Name | methanesulfonyl fluoride |
| SMILES | CS(=O)(=O)F |
| Canonical_SMILES | CS(=O)(=O)F |
| InChI | 1/CH3FO2S/c1-5(2,3)4/h1H3 |
| InChI_3D | 1S/CH3FO2S/c1-5(2,3)4/h1H3 |
| AuxInfo | 1/0/N:1,4,2,3,5/E:(3,4)/CRV:5.6/rA:8nCOOFSHHH/rB:;;;s1d2d3s4;s1;s1;s1;/rC:;-1,1,0;1,1,0;0,2,0;0,1,0;.5,0,0;0,-.5,0;-.5,0,0; |
| Duplicates | DB13058 |
| mol2_Path | /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13058.mol2 |
| pdbqt_Path | /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13058.pdbqt |
| sdf_Path | /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000013000-0000013249/DB13058.sdf |