Chemical : (2-Methoxyprop-2-en-1-yl)(triphenyl)phosphanium bromide
Casrn : 60661-63-4 |
MolName : (2-Methoxyprop-2-en-1-yl)(triphenyl)phosphanium bromide |
MolecularFormula : Br.C22H22OP |
Smiles : COC(C[P+](c1ccccc1)(c1ccccc1)c1ccccc1)=C.[Br-] |
InChI : InChI=1S/C22H22OP.BrH/c1-19(23-2)18-24(20-12-6-3-7-13-20,21-14-8-4-9-15-21)22-16-10-5-11-17-22;/h3-17H,1,18H2,2H3;1H/q+1;/p-1 |
InChIK : ZWLPJWHFMBXXKG-UHFFFAOYSA-M |
CanonicalSyTyLFy : a5e7e6e0bf8f8d0c |
TotalMolweight : 413.294 |
Molweight : 333.39 |
MonoisotopicMass : 333.140827 |
CLogP : 6.1529 |
CLogS : -5.983 |
H Acceptors : 1 |
TotalSurfaceArea : 265.05 |
Relative PSA : 0.037729 |
PolarSurfaceArea : 9.23 |
Druglikeness : -18.302 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : phosphonium |
Shape Index : 0.375 |
Molecula Flexibility : 0.49205 |
Molecular Complexity : 0.68153 |
Fragments : 2 |
Non HAtoms : 24 |
NonCHAtoms : 2 |
Electronegative Atoms : 2 |
Rotatable Bond : 6 |
Rings Closures : 3 |
Small Rings : 3 |
Aromatic Rings : 3 |
Aromatic Atoms : 18 |
Sp3Atoms : 4 |
Symmetricatoms : 14 |
StereoCon : |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 1000018-59-6 | none | none | low | C10H15O2BrS | 279.197 | -14.078 |
| 1000017-97-9 | none | none | none | C10H11N3O2 | 205.216 | -1.3937 |
| 1000017-92-4 | none | none | none | C6H4NBr2Cl | 285.366 | -3.6 |
| 100-56-1 | high | low | low | C6H5ClHg | 313.149 | -2.3575 |
| 1000339-29-6 | none | none | none | C14H15N2OBr | 307.19 | -5.8756 |
| 100-51-6 | high | high | high | C7H8O | 108.14 | -2.2456 |
| 100-50-5 | none | none | high | C7H10O | 110.155 | -9.6048 |
| 100-46-9 | none | none | none | C7H9N | 107.155 | -2.0712 |
| 100-52-7 | high | high | high | C7H6O | 106.124 | -4.225 |
| 100-49-2 | none | none | none | C7H14O | 114.187 | -9.3679 |
| 100001-06-7 | none | none | none | I.C20H28NO | 298.448 | -2.3411 |
| 100004-95-3 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 100-95-8 | none | none | none | Cl.C23H41N2O | 361.592 | -17.647 |
| 100027-27-8 | none | none | none | CH3I.C20H24N2 | 292.425 | 3.4994 |
| 100-33-4 | none | none | none | C19H24N4O2 | 340.426 | -7.2784 |
| 1000018-25-6 | none | none | none | C13H24N2O6S | 336.408 | -32.405 |
| 100-15-2 | none | high | none | C7H8N2O2 | 152.153 | -5.7806 |
| 100-86-7 | none | none | none | C10H14O | 150.22 | -2.4187 |
| 100-66-3 | high | none | high | C7H8O | 108.14 | -2.0846 |
| 100033-28-1 | low | none | high | C6H9N7 | 179.186 | -2.3035 |
| 10002-97-8 | none | none | none | C18H30O2 | 278.434 | 0.24997 |
| 100-53-8 | none | high | high | C7H8S | 124.207 | -6.3177 |
| 100004-92-0 | none | none | none | C16H11NO2 | 249.268 | -1.5746 |
| 1000160-97-3 | none | none | none | C24H28N2O3.C11H8O3 | 392.497 | 1.9926 |
| 1000018-52-9 | none | none | none | C11H12N2O2S2 | 268.36 | 1.3179 |
| 1000-16-4 | none | none | none | C13H30NO3P | 279.359 | -34.244 |
| 100004-93-1 | none | high | none | C16H11NO2 | 249.268 | -1.5746 |
| 100-26-5 | none | none | none | C7H5NO4 | 167.12 | -1.5746 |
| 100010-99-9 | none | none | none | C11H24O2 | 188.31 | -23.185 |
| 100-74-3 | high | none | high | C6H13NO | 115.175 | 3.7593 |
| 1000284-53-6 | none | none | high | C18H36O2 | 284.482 | -15.583 |
| 1000018-21-2 | none | none | none | C17H25N3O6S | 399.467 | -41.344 |
| 100007-40-7 | none | none | none | C31H42N4O7 | 582.695 | -0.42167 |
| 1000-50-6 | none | none | high | C6H15ClSi | 150.724 | -84.768 |
| 1000171-05-0 | none | none | none | C27H37O3P | 440.562 | -24.592 |
| 100-34-5 | none | none | none | Cl.C6H5N2 | 105.12 | -4.365 |
| 1000296-70-7 | none | none | none | C19H27NO7S3 | 477.621 | 3.1322 |
| 100008-90-0 | none | none | none | C12H11N3O3 | 245.237 | -1.9187 |
| 10003-67-5 | none | none | none | C33H62O6 | 554.849 | -22.973 |
| 100016-73-7 | high | high | high | C6H5OCl.C10H16O.CH2O | 152.236 | -3.7075 |
| 1000335-27-2 | none | none | none | C10H15N4OCl | 242.709 | 0.81574 |
| 1000339-26-3 | none | none | none | C14H7N2OBrCl2 | 370.033 | -0.59356 |
| 1000339-22-9 | none | none | none | C8H5NO4F2 | 217.127 | -8.0943 |
| 100-70-9 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 100-20-9 | high | none | low | C8H4O2Cl2 | 203.024 | -10.706 |
| 100-47-0 | high | none | high | C7H5N | 103.124 | -6.0498 |
| 100-59-4 | none | none | none | Cl.C6H5Mg | 101.411 | -2.3575 |
| 1000-28-8 | none | none | none | C6H3OF11 | 300.067 | -44.343 |
| 1000339-33-2 | none | none | none | C10H11NClF | 199.655 | 0.76 |
| 100-58-3 | none | none | none | Br.C6H5Mg | 101.411 | -2.3575 |
| 1000068-42-7 | none | none | none | C10H11NO3BrFS | 324.169 | -2.2263 |
| 100-44-7 | high | high | none | C7H7Cl | 126.586 | -2.365 |
| 1000017-93-5 | none | none | none | C8H5N2O2Cl | 196.593 | 2.9136 |
| 100003-85-8 | high | high | none | C13H8N2OCl2S | 311.192 | 1.0858 |
| 1000-86-8 | none | none | none | C7H12 | 96.1723 | -10.397 |
| 100-10-7 | none | high | high | C9H11NO | 149.192 | -1.8715 |
| 100-13-0 | none | none | low | C8H7NO2 | 149.149 | -10.212 |
| 1000-87-9 | none | none | none | C7H12 | 96.1723 | -2.6557 |
| 100020-34-6 | none | none | none | C13H18S2 | 238.418 | -0.23079 |
| 100012-67-7 | high | high | high | C12H12O5 | 236.222 | -19.846 |