Chemical : (2-chloro-4-fluorosulfonylphenyl) 2-chlorobenzoate
Casrn : 23379-12-6 |
MolName : (2-chloro-4-fluorosulfonylphenyl) 2-chlorobenzoate |
MolecularFormula : C13H7O4Cl2FS |
Smiles : O=C(c(cccc1)c1Cl)Oc(ccc(S(F)(=O)=O)c1)c1Cl |
InChI : InChI=1S/C13H7Cl2FO4S/c14-10-4-2-1-3-9(10)13(17)20-12-6-5-8(7-11(12)15)21(16,18)19/h1-7H |
InChIK : CSUKFNMHEFUCNC-UHFFFAOYSA-N |
CanonicalSyTyLFy : 1f7d074ed34bed68 |
TotalMolweight : 349.165 |
Molweight : 349.165 |
MonoisotopicMass : 347.942612 |
CLogP : 4.3798 |
CLogS : -2.973 |
H Acceptors : 4 |
TotalSurfaceArea : 226.54 |
Relative PSA : 0.22786 |
PolarSurfaceArea : 68.82 |
Druglikeness : -3.505 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : high |
Nasty Functions : acyl-halogenide type |
Shape Index : 0.57143 |
Molecula Flexibility : 0.29178 |
Molecular Complexity : 0.75402 |
Fragments : 1 |
Non HAtoms : 21 |
NonCHAtoms : 8 |
Electronegative Atoms : 8 |
Rotatable Bond : 4 |
Rings Closures : 2 |
Small Rings : 2 |
Aromatic Rings : 2 |
Aromatic Atoms : 12 |
Sp3Atoms : 2 |
Symmetricatoms : 1 |
StereoCon : |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 1000198-80-0 | none | none | none | C11H14NF | 179.237 | -0.04876 |
| 100-77-6 | none | none | none | C6H4N2Cl.Cl | 139.565 | -4.1248 |
| 100005-44-5 | high | none | low | C7H5O2ClS | 188.634 | -11.771 |
| 100009-99-2 | low | high | none | C21H25NO4 | 355.433 | 2.9337 |
| 10003-73-3 | none | none | none | HCl.C7H10N2 | 122.17 | -2.0712 |
| 1000068-24-5 | none | none | low | C13H15NO4BCl | 295.529 | -44.638 |
| 100-63-0 | high | high | none | C6H8N2 | 108.144 | -4.3224 |
| 100007-55-4 | none | none | none | C35H39O19 | 763.676 | -1.2907 |
| 100004-79-3 | none | none | none | C13H11NO2 | 213.235 | -1.5864 |
| 100009-92-5 | none | none | none | C20H23NO4 | 341.406 | 4.6216 |
| 100005-79-6 | none | none | none | C12H9NS | 199.276 | -2.6106 |
| 1000017-98-0 | none | none | none | C8H4N2O2BrCl | 275.489 | -2.5326 |
| 100-56-1 | high | low | low | C6H5ClHg | 313.149 | -2.3575 |
| 100-22-1 | high | high | none | C10H16N2 | 164.251 | 0.40939 |
| 10002-37-6 | none | none | none | C9H16N2O | 168.239 | -3.8085 |
| 10002-06-9 | none | none | none | C10H8N3ClS | 237.714 | 2.0874 |
| 1000269-68-0 | none | none | none | C14H24N4 | 248.373 | 0.99367 |
| 1000269-67-9 | none | none | none | C13H22N4 | 234.346 | 0.99367 |
| 100-53-8 | none | high | high | C7H8S | 124.207 | -6.3177 |
| 017257-81-7 | none | none | none | C6H10O2 | 114.143 | 0.9106 |
| 10001-30-6 | none | none | none | C17H14O4 | 282.294 | -0.8408 |
| 1000284-53-6 | none | none | high | C18H36O2 | 284.482 | -15.583 |
| 100-06-1 | none | none | none | C9H10O2 | 150.176 | -1.6836 |
| 1000160-97-3 | none | none | none | C24H28N2O3.C11H8O3 | 392.497 | 1.9926 |
| 100001-06-7 | none | none | none | I.C20H28NO | 298.448 | -2.3411 |
| 1000017-97-9 | none | none | none | C10H11N3O2 | 205.216 | -1.3937 |
| 1000339-32-1 | none | none | none | C11H14NF | 179.237 | 0.6275 |
| 1000-57-3 | high | none | low | C6H16SSn | 238.969 | -7.4261 |
| 1000269-71-5 | none | none | high | C12H18N2O2 | 222.287 | -10.925 |
| 100019-64-5 | none | none | none | C9H10N2O7FP | 308.157 | -34.083 |
| 100031-88-7 | none | none | high | C10H30O3Si4 | 310.689 | -53.619 |
| 100-40-3 | none | none | high | C8H12 | 108.183 | -9.1684 |
| 1000339-28-5 | none | none | none | C14H8N2OBrCl | 335.588 | -0.59356 |
| 100-71-0 | none | none | none | C7H9N | 107.155 | -2.2725 |
| 100027-33-6 | none | none | none | I.C21H27N2O | 323.458 | 3.6949 |
| 10001-52-2 | high | high | none | C11H10N6O3S | 306.305 | 6.7202 |
| 100-91-4 | none | none | high | C17H25NO3 | 291.39 | 3.3475 |
| 1000017-94-6 | none | none | none | C8H5N2O2Cl | 196.593 | 2.9136 |
| 1000-83-5 | low | high | high | C2H6N2OS | 106.149 | -2.264 |
| 100011-00-5 | none | none | none | C15H24O2 | 236.354 | -18.044 |
| 100004-80-6 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 100-82-3 | none | none | none | C7H8NF | 125.146 | -3.4112 |
| 100-67-4 | none | none | none | K.C6H5O | 93.1047 | -2.2548 |
| 100033-28-1 | low | none | high | C6H9N7 | 179.186 | -2.3035 |
| 1000-58-4 | high | high | high | C4H8Cl4Si | 226.006 | -54.611 |
| 1000000-13-4 | high | high | high | C21H28O12 | 472.441 | -0.17986 |
| 1000339-23-0 | none | none | none | C6H5N2O2Br | 217.022 | -3.3311 |
| 1000339-31-0 | none | none | high | C12H16NCl | 209.719 | 0.65299 |
| 100-95-8 | none | none | none | Cl.C23H41N2O | 361.592 | -17.647 |
| 100013-07-8 | none | none | none | C18H32B.Li | 259.263 | -11.013 |
| 100010-21-7 | none | none | none | C14H21NO | 219.327 | -4.2999 |
| 100018-96-0 | high | high | none | C20H39O2I | 438.428 | -31.232 |
| 100-13-0 | none | none | low | C8H7NO2 | 149.149 | -10.212 |
| 10001-51-1 | none | none | none | C9H18N2O | 170.255 | 5.9677 |
| 100-07-2 | high | high | low | C8H7O2Cl | 170.595 | -10.49 |
| 1000-84-6 | none | none | high | C4H9NO | 87.1215 | -6.3779 |
| 100-20-9 | high | none | low | C8H4O2Cl2 | 203.024 | -10.706 |
| 1000296-70-7 | none | none | none | C19H27NO7S3 | 477.621 | 3.1322 |
| 1000018-40-5 | low | high | none | C11H16N2O2S | 240.326 | 1.4856 |
| 100-87-8 | none | none | none | C7H8O3S | 172.204 | -10.732 |