| Formula | O4S |
| MW | 96.06 |
| InChIKey | QAOWNCQODCNURD-QZGPKWAPNA-L |
| Entry_Date | 2023-11-01 |
| Net_Charge | -2 |
| Number_Atoms | 7 |
| Number_Heavy_Atoms | 5 |
| Number_Rings | 0 |
| Number_Bonds | 6 |
| Rotat_Bonds | 2 |
| Unbranched_Chain | 1 |
| Chiral_Centers | 0 |
| ONatoms | 4 |
| HB_Donor | 2 |
| HB_Acceptor | 4 |
| OpenEye_HB_Donors | 0 |
| OpenEye_HB_Acceptors | 4 |
| Lipinski_HB_Donors | 0 |
| Lipinski_HB_Acceptors | 4 |
| Lipinski_Violations | 0 |
| XLogP3 | 0 |
| XLogP | -3.63 |
| logP | 0.428 |
| PSA | 82.98 |
| MR | 14.2216 |
| ABS | 0.56 |
| Solubility | highly |
| Aggregator | Pass |
| PM7_Heat_of_Formation_kcal_per_mol | -127.53438 |
| PM7_Total_Energy_ev | -1356.62676 |
| PM7_Electronic_Energy_ev | -3647.25426 |
| PM7_Dipole_Debye | 0.00263 |
| PM7_Point_Group | Td |
| PM7_HOMO_Energy_ev | 0.181 |
| PM7_LUMO_Energy_ev | 14.044 |
| PM7_COSMO_Area_square_ang | 92.23 |
| PM7_COSMO_Volue_cubic_ang | 75.39 |
| PM7_Electron_Affinity_ev | -14.044 |
| PM7_Ionization_Energy_ev | -0.181 |
| PM7_Energy_Gap_ev | 13.863 |
| PM7_Global_Hardness_ev | 6.9315 |
| PM7_Global_Softness_ev | 0.14426891726177596 |
| PM7_Chemical_Potential_ev | 7.1125 |
| PM7_Electronigativity_ev | -7.1125 |
| PM7_Back_Donation_Energy_ev | -1.732875 |
| PM7_Electrophilicity_ev | 3.6491131969992066 |
| OPENEYE_Name | sulfate |
| SMILES | [O-]S(=O)(=O)[O-] |
| Canonical_SMILES | OS(=O)(=O)O |
| InChI | 1/H2O4S/c1-5(2,3)4/h(H2,1,2,3,4)/p-2/fO4S/q-2 |
| InChI_3D | 1S/H2O4S/c1-5(2,3)4/h(H2,1,2,3,4) |
| AuxInfo | 1/1/N:1,2,3,4,5/E:(1,2,3,4)/F:m/E:m/CRV:5.6/rA:5nO-O-OOS/rB:;;;s1s2d3d4;/rC:;2,0,0;1,1,0;1,-1,0;1,0,0; |
| Duplicates | ChEBI23414_m2;ChEBI29406_s0;ChEBI31243_m2;ChEBI31251_m2;ChEBI31279_m1;ChEBI31346_m2;ChEBI31440_m2;ChEBI31795_m4;ChEBI32036_m3;ChEBI32149_m3;ChEBI32312_m2;ChEBI32583_m2;ChEBI32584_m1;ChEBI32584_m3;ChEBI32586_m1;ChEBI32599_m2;ChEBI33146_m2;ChEBI35176_m2;ChEBI50178_m1;ChEBI50292_m2;ChEBI50973_m3;ChEBI51016_m2;ChEBI51017_m2;ChEBI51064_m3;ChEBI52250_m3;ChEBI52251_m3;ChEBI52727_m2;ChEBI53001_m2;ChEBI53437_m2;ChEBI53438_m3;ChEBI53438_m4;ChEBI53438_m5;ChEBI53470_m1;ChEBI53471_m1;ChEBI53471_m2;ChEBI53471_m3;ChEBI53473_m1;ChEBI53474_m1;ChEBI53502_m1;ChEBI53504_m1;ChEBI59674_m2;ChEBI59674_m3;ChEBI59674_m4;ChEBI59674_m5;ChEBI59674_m6;ChEBI59675_m2;ChEBI59675_m3;ChEBI59675_m4;ChEBI59675_m5;ChEBI59675_m6;ChEBI62946_m2;ChEBI74768_m1;ChEBI74768_m2;ChEBI74768_m3;ChEBI74779_m1;ChEBI74779_m2;ChEBI74779_m3;ChEBI74780_m1;ChEBI74780_m2;ChEBI74780_m3;ChEBI75832_m2;ChEBI75834_m2;ChEBI75836_m2;ChEBI76181_m2;ChEBI76181_m4;ChEBI76243_m2;ChEBI76243_m4;ChEBI79401_m2;ChEBI81836_m3;ChEBI86149_m2;ChEBI86149_m4;ChEBI86151_m2;ChEBI86151_m4;ChEBI86157_m4;ChEBI86157_m5;ChEBI86157_m6;ChEBI86356_m3;ChEBI86358_m2;ChEBI86360_m2;ChEBI86364_m2;ChEBI86463_m3;ChEBI86463_m4;ChEBI86465_m3;ChEBI86465_m4;ChEBI87009_m1;ChEBI87011_m1;ChEBI87014_m1;ChEBI87020_m1;ChEBI91240_m3;ChEBI91244_m9;ChEBI91246_m1;ChEBI131378_m11;ChEBI131378_m9;ChEBI131387_m3;ChEBI131387_m4;ChEBI131387_m5;ChEBI131523_m8;ChEBI131524_m7;ChEBI132758_m7;ChEBI132762_m2;ChEBI133326_m1;ChEBI166585_m1;ChEBI185255_m1;ChEBI185255_m2 |
| mol2_Path | /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000023250-0000023499/ChEBI23414_m2.mol2 |
| pdbqt_Path | /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000023250-0000023499/ChEBI23414_m2.pdbqt |
| sdf_Path | /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000023250-0000023499/ChEBI23414_m2.sdf |