Chemical : (2-fluorophenyl) 4-[(2-chloro-4-nitrophenoxy)methyl]benzenesulfonate
Casrn : 38556-32-0 |
MolName : (2-fluorophenyl) 4-[(2-chloro-4-nitrophenoxy)methyl]benzenesulfonate |
MolecularFormula : C19H13NO6ClFS |
Smiles : [O-][N+](c(cc1)cc(Cl)c1OCc(cc1)ccc1S(Oc(cccc1)c1F)(=O)=O)=O |
InChI : InChI=1S/C19H13ClFNO6S/c20-16-11-14(22(23)24)7-10-18(16)27-12-13-5-8-15(9-6-13)29(25,26)28-19-4-2-1-3-17(19)21/h1-11H,12H2 |
InChIK : DWHJQQQZKAOAJK-UHFFFAOYSA-N |
CanonicalSyTyLFy : a9dd41c3de32e71b |
TotalMolweight : 437.83 |
Molweight : 437.83 |
MonoisotopicMass : 437.013614 |
CLogP : 3.6718 |
CLogS : -5.241 |
H Acceptors : 7 |
TotalSurfaceArea : 300.56 |
Relative PSA : 0.26284 |
PolarSurfaceArea : 106.8 |
Druglikeness : -7.2646 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : aromatic nitro |
Shape Index : 0.62069 |
Molecula Flexibility : 0.49556 |
Molecular Complexity : 0.78295 |
Fragments : 1 |
Non HAtoms : 29 |
NonCHAtoms : 10 |
Electronegative Atoms : 10 |
Rotatable Bond : 7 |
Rings Closures : 3 |
Small Rings : 3 |
Aromatic Rings : 3 |
Aromatic Atoms : 18 |
Sp3Atoms : 5 |
Symmetricatoms : 3 |
AcidicOxygens : 1 |
StereoCon : |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100-94-7 | none | none | none | Cl.C16H20N | 226.342 | -1.9788 |
| 1000018-26-7 | none | none | none | C16H23NO3 | 277.363 | -15.052 |
| 100-09-4 | none | none | none | C8H8O3 | 152.149 | -1.597 |
| 100031-76-3 | none | none | none | C30H44NO8P | 577.652 | -46.719 |
| 1000-68-6 | none | none | none | C3H9NO3S2 | 171.24 | -3.0843 |
| 100-76-5 | none | none | high | C7H13N | 111.187 | 3.5517 |
| 1000018-13-2 | none | none | none | C11H14NO2Br | 272.141 | -5.4951 |
| 1000-91-5 | none | none | high | C5H14OSi | 118.251 | -35.679 |
| 100007-62-3 | none | none | high | C8H13NO | 139.197 | -8.1398 |
| 10001-82-8 | none | none | none | C24H26N4O5S | 482.559 | 9.4242 |
| 100-40-3 | none | none | high | C8H12 | 108.183 | -9.1684 |
| 1000017-94-6 | none | none | none | C8H5N2O2Cl | 196.593 | 2.9136 |
| 100-21-0 | high | none | high | C8H6O4 | 166.132 | -1.8442 |
| 100-17-4 | none | none | none | C7H7NO3 | 153.137 | -7.2945 |
| 1000018-39-2 | high | high | low | C13H20N2O2S | 268.38 | 1.9315 |
| 1000025-92-2 | none | none | none | C20H16N2O2 | 316.359 | -6.3825 |
| 1000339-55-8 | none | none | none | C9H7O2F3 | 204.147 | -12.197 |
| 100-66-3 | high | none | high | C7H8O | 108.14 | -2.0846 |
| 100007-55-4 | none | none | none | C35H39O19 | 763.676 | -1.2907 |
| 100-53-8 | none | high | high | C7H8S | 124.207 | -6.3177 |
| 100-64-1 | high | high | none | C6H11NO | 113.159 | -6.4182 |
| 1000-40-4 | high | none | low | C10H24S2Sn | 327.143 | -7.0269 |
| 100003-81-4 | high | high | none | C8H7N2OClS | 214.676 | 1.4208 |
| 1000068-26-7 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 1000339-32-1 | none | none | none | C11H14NF | 179.237 | 0.6275 |
| 100-57-2 | high | low | low | C6H6OHg | 294.703 | -2.3891 |
| 1000068-24-5 | none | none | low | C13H15NO4BCl | 295.529 | -44.638 |
| 1000018-52-9 | none | none | none | C11H12N2O2S2 | 268.36 | 1.3179 |
| 100-71-0 | none | none | none | C7H9N | 107.155 | -2.2725 |
| 100005-01-4 | none | none | high | C8H21BrSSi2 | 285.397 | -52.815 |
| 100016-58-8 | none | high | none | C19H19NO5 | 341.362 | 1.8385 |
| 1000160-97-3 | none | none | none | C24H28N2O3.C11H8O3 | 392.497 | 1.9926 |
| 100-97-0 | high | high | high | C6H12N4 | 140.189 | 1.5849 |
| 100-48-1 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 100020-94-8 | high | none | low | C12H17OCl | 212.719 | -11.962 |
| 100021-46-3 | none | none | none | C9H11NO2 | 165.191 | -3.1955 |
| 1000018-21-2 | none | none | none | C17H25N3O6S | 399.467 | -41.344 |
| 100007-54-3 | none | none | none | C28H30O13 | 574.533 | -1.9839 |
| 100-47-0 | high | none | high | C7H5N | 103.124 | -6.0498 |
| 100027-27-8 | none | none | none | CH3I.C20H24N2 | 292.425 | 3.4994 |
| 100-54-9 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 10002-30-9 | none | none | none | C12H9NOS | 215.275 | 0.083087 |
| 1000-30-2 | none | none | high | C9H16O | 140.225 | -7.4662 |
| 100031-98-9 | none | none | high | C12H29O4F3Si4 | 406.696 | -100.78 |
| 100-12-9 | none | none | none | C8H9NO2 | 151.164 | -7.7443 |
| 1000010-11-6 | none | none | none | C28H44N2O2 | 440.669 | -21.689 |
| 100-74-3 | high | none | high | C6H13NO | 115.175 | 3.7593 |
| 1000160-75-7 | none | none | low | C14H17O2BS | 260.164 | -20.35 |
| 100-01-6 | none | none | none | C6H6N2O2 | 138.126 | -7.2389 |
| 100-49-2 | none | none | none | C7H14O | 114.187 | -9.3679 |
| 10001-51-1 | none | none | none | C9H18N2O | 170.255 | 5.9677 |
| 1000339-33-2 | none | none | none | C10H11NClF | 199.655 | 0.76 |
| 100-23-2 | none | high | none | C8H10N2O2 | 166.179 | -5.0759 |
| 1000284-35-4 | none | none | high | C16H24O4 | 280.363 | -11.936 |
| 100-69-6 | none | none | none | C7H7N | 105.14 | -4.4598 |
| 1000269-71-5 | none | none | high | C12H18N2O2 | 222.287 | -10.925 |
| 100-86-7 | none | none | none | C10H14O | 150.22 | -2.4187 |
| 100-11-8 | low | high | none | C7H6NO2Br | 216.034 | -13.162 |
| 1000-86-8 | none | none | none | C7H12 | 96.1723 | -10.397 |
| 1000339-54-7 | none | none | none | C9H7O2F3 | 204.147 | -11.176 |
2 Click to Load Molecule - (2-fluorophenyl) 4-[(2-chloro-4-nitrophenoxy)methyl]benzenesulfonate
| spacefill | wire | ball&stick | Iso-vdw | Opaque | Dot Surface| Dot Surface| Mep | Translucent | Spin | Label On| Off |
|