Chemical : (2,6-ditert-butylphenyl) 2-(2-nitrophenyl)sulfinylacetate
Casrn : 7061-56-5 |
MolName : (2,6-ditert-butylphenyl) 2-(2-nitrophenyl)sulfinylacetate |
MolecularFormula : C22H27NO5S |
Smiles : CC(C)(C)c1cccc(C(C)(C)C)c1OC(CS(c(cccc1)c1[N+]([O-])=O)=O)=O |
InChI : InChI=1S/C22H29NO5S/c1-21(2,3)15-10-9-11-16(22(4,5)6)20(15)28-19(24)14-29(27)18-13-8-7-12-17(18)23(25)26/h7-13H,14,29H2,1-6H3 |
InChIK : CEDBGGNGYGAVHJ-UHFFFAOYSA-N |
CanonicalSyTyLFy : a1701c23f502fbd1 |
TotalMolweight : 417.524 |
Molweight : 417.524 |
MonoisotopicMass : 417.160994 |
CLogP : 4.5735 |
CLogS : -5.151 |
H Acceptors : 6 |
TotalSurfaceArea : 315.3 |
Relative PSA : 0.24161 |
PolarSurfaceArea : 108.4 |
Druglikeness : -10.438 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : high |
Nasty Functions : aromatic nitro |
Shape Index : 0.41379 |
Molecula Flexibility : 0.57816 |
Molecular Complexity : 0.77994 |
Fragments : 1 |
Non HAtoms : 29 |
NonCHAtoms : 7 |
Electronegative Atoms : 7 |
StereoCenters : 1 |
Rotatable Bond : 8 |
Rings Closures : 2 |
Small Rings : 2 |
Aromatic Rings : 2 |
Aromatic Atoms : 12 |
Sp3Atoms : 12 |
Symmetricatoms : 8 |
AcidicOxygens : 1 |
StereoCon : racemate |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100-21-0 | high | none | high | C8H6O4 | 166.132 | -1.8442 |
| 100005-79-6 | none | none | none | C12H9NS | 199.276 | -2.6106 |
| 10002-06-9 | none | none | none | C10H8N3ClS | 237.714 | 2.0874 |
| 1000339-25-2 | none | none | none | C14H8N2OBrF | 319.133 | -1.9975 |
| 1000-77-7 | high | high | none | HCl.C6H15NO6S2 | 261.318 | 1.5333 |
| 100004-81-7 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 100009-88-9 | none | none | none | C18H45N7 | 359.604 | -4.1108 |
| 100-69-6 | none | none | none | C7H7N | 105.14 | -4.4598 |
| 1000269-51-1 | none | none | none | C13H12NO4B | 257.052 | -12.285 |
| 1000018-49-4 | none | none | none | C14H19NO5S | 313.373 | 2.5797 |
| 100-62-9 | low | none | none | C7H7N | 105.14 | -1.1924 |
| 1000339-52-5 | none | none | none | C7H3N2O2F | 166.111 | -12.761 |
| 100004-93-1 | none | high | none | C16H11NO2 | 249.268 | -1.5746 |
| 1000-00-6 | none | none | high | C10H26OSi2 | 218.487 | -62.76 |
| 100-48-1 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 100009-99-2 | low | high | none | C21H25NO4 | 355.433 | 2.9337 |
| 100033-12-3 | none | none | none | C11H10N3O2Br | 296.123 | -13.354 |
| 100007-62-3 | none | none | high | C8H13NO | 139.197 | -8.1398 |
| 1000018-40-5 | low | high | none | C11H16N2O2S | 240.326 | 1.4856 |
| 100-76-5 | none | none | high | C7H13N | 111.187 | 3.5517 |
| 1000339-13-8 | low | none | low | C7H10NO4ClS | 239.678 | -21.883 |
| 100-29-8 | none | none | none | C8H9NO3 | 167.163 | -8.928 |
| 100017-22-9 | high | high | high | C5H8O2 | 100.117 | -8.1063 |
| 10000-42-7 | high | high | low | C20H18N4O3 | 362.388 | -5.7793 |
| 1000339-31-0 | none | none | high | C12H16NCl | 209.719 | 0.65299 |
| 100-96-9 | high | none | none | C7H10N2O | 138.169 | -1.7412 |
| 1000339-32-1 | none | none | none | C11H14NF | 179.237 | 0.6275 |
| 10001-08-8 | none | none | high | C11H22N2O | 198.309 | -3.1037 |
| 10001-30-6 | none | none | none | C17H14O4 | 282.294 | -0.8408 |
| 1000339-24-1 | none | none | none | C7H4NOF | 137.113 | -7.3916 |
| 100004-78-2 | none | none | none | C16H11NO2 | 249.268 | -1.5746 |
| 10002-30-9 | none | none | none | C12H9NOS | 215.275 | 0.083087 |
| 100-83-4 | high | none | low | C7H6O2 | 122.123 | -4.1407 |
| 1000339-30-9 | none | none | none | C8H10N3Cl | 183.641 | 2.1 |
| 100020-83-5 | none | none | low | C7H11O3B | 153.972 | -20.814 |
| 100-44-7 | high | high | none | C7H7Cl | 126.586 | -2.365 |
| 10003-69-7 | none | none | none | C10H14O8S4 | 390.477 | 0.2775 |
| 100-34-5 | none | none | none | Cl.C6H5N2 | 105.12 | -4.365 |
| 10-35-5 | none | none | none | C4H6O2BrF | 184.992 | -23.473 |
| 100027-27-8 | none | none | none | CH3I.C20H24N2 | 292.425 | 3.4994 |
| 1000339-51-4 | none | none | none | C7H4NO4F | 185.11 | -8.2861 |
| 1000279-69-5 | none | none | none | C20H19N2O3ClS | 402.901 | 5.7907 |
| 1000284-35-4 | none | none | high | C16H24O4 | 280.363 | -11.936 |
| 1000018-56-3 | none | none | none | C7H4N3O2Br | 242.032 | -0.39052 |
| 1000017-97-9 | none | none | none | C10H11N3O2 | 205.216 | -1.3937 |
| 1000018-10-9 | none | none | none | C7H8N2OBr2 | 295.962 | -5.2121 |
| 100009-01-6 | none | none | none | C15H13N3O3 | 283.286 | -2.3895 |
| 1000-43-7 | high | high | high | C8H18Cl2Si | 213.223 | -31.848 |
| 100-86-7 | none | none | none | C10H14O | 150.22 | -2.4187 |
| 100007-87-2 | none | none | none | C16H9N2OBr | 325.164 | 0.88714 |
| 10000-20-1 | none | low | high | C12H32N2Si2 | 260.572 | -64.51 |
| 1000018-52-9 | none | none | none | C11H12N2O2S2 | 268.36 | 1.3179 |
| 1000018-70-1 | none | none | none | C15H18N2O6 | 322.316 | -6.5762 |
| 1000018-07-4 | none | none | none | C14H13N3O | 239.277 | 1.9531 |
| 1000339-23-0 | none | none | none | C6H5N2O2Br | 217.022 | -3.3311 |
| 1000284-53-6 | none | none | high | C18H36O2 | 284.482 | -15.583 |
| 1000018-58-5 | none | none | none | C6H4NBr2Cl | 285.366 | -3.6 |
| 1000160-97-3 | none | none | none | C24H28N2O3.C11H8O3 | 392.497 | 1.9926 |
| 1000068-26-7 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 1000339-33-2 | none | none | none | C10H11NClF | 199.655 | 0.76 |