Chemical : (2-Oxo-3-phenylpropyl)(triphenyl)phosphanium iodide
Casrn : 61553-37-5 |
MolName : (2-Oxo-3-phenylpropyl)(triphenyl)phosphanium iodide |
MolecularFormula : I.C27H24OP |
Smiles : O=C(Cc1ccccc1)C[P+](c1ccccc1)(c1ccccc1)c1ccccc1.[I-] |
InChI : InChI=1S/C27H24OP.HI/c28-24(21-23-13-5-1-6-14-23)22-29(25-15-7-2-8-16-25,26-17-9-3-10-18-26)27-19-11-4-12-20-27;/h1-20H,21-22H2;1H/q+1;/p-1 |
InChIK : KUWVNFBIZOHOHC-UHFFFAOYSA-M |
CanonicalSyTyLFy : 4defd21a483419ee |
TotalMolweight : 522.361 |
Molweight : 395.461 |
MonoisotopicMass : 395.156477 |
CLogP : 6.4661 |
CLogS : -6.772 |
H Acceptors : 1 |
TotalSurfaceArea : 311.31 |
Relative PSA : 0.041888 |
PolarSurfaceArea : 17.07 |
Druglikeness : -12.939 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : phosphonium |
Shape Index : 0.41379 |
Molecula Flexibility : 0.51714 |
Molecular Complexity : 0.71389 |
Fragments : 2 |
Non HAtoms : 29 |
NonCHAtoms : 2 |
Electronegative Atoms : 2 |
Rotatable Bond : 7 |
Rings Closures : 4 |
Small Rings : 4 |
Aromatic Rings : 4 |
Aromatic Atoms : 24 |
Sp3Atoms : 3 |
Symmetricatoms : 16 |
StereoCon : |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 1000018-06-3 | none | none | none | C8H8N3Br | 226.077 | 0.34749 |
| 100017-22-9 | high | high | high | C5H8O2 | 100.117 | -8.1063 |
| 10001-13-5 | none | none | high | C12H22N2O | 210.32 | 3.9217 |
| 100004-78-2 | none | none | none | C16H11NO2 | 249.268 | -1.5746 |
| 100009-23-2 | none | none | high | C17H22 | 226.362 | -9.7346 |
| 1000-70-0 | none | low | high | C7H18N2Si2 | 186.406 | -43.673 |
| 10001-30-6 | none | none | none | C17H14O4 | 282.294 | -0.8408 |
| 10002-97-8 | none | none | none | C18H30O2 | 278.434 | 0.24997 |
| 10000-20-1 | none | low | high | C12H32N2Si2 | 260.572 | -64.51 |
| 1000-43-7 | high | high | high | C8H18Cl2Si | 213.223 | -31.848 |
| 100-70-9 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 1000284-53-6 | none | none | high | C18H36O2 | 284.482 | -15.583 |
| 100033-59-8 | none | none | none | C8H16N2 | 140.229 | 0.9406 |
| 100-87-8 | none | none | none | C7H8O3S | 172.204 | -10.732 |
| 100007-62-3 | none | none | high | C8H13NO | 139.197 | -8.1398 |
| 1000-82-4 | low | high | high | C2H6N2O2 | 90.0816 | 0.41759 |
| 100010-00-2 | none | none | none | C20H23NO5 | 357.405 | -3.7157 |
| 10001-43-1 | none | none | none | C15H18N6O2 | 314.348 | 4.1828 |
| 100008-89-7 | none | none | none | C11H10N4O3 | 246.225 | -1.8465 |
| 1000-56-2 | none | none | none | C3H7O4S.Na | 139.151 | -6.9141 |
| 100-41-4 | high | high | high | C8H10 | 106.167 | -2.68 |
| 100-63-0 | high | high | none | C6H8N2 | 108.144 | -4.3224 |
| 100-65-2 | high | none | none | C6H7NO | 109.128 | -1.548 |
| 100021-84-9 | high | high | high | H3O4P.C18H36O2.C2H8N2 | 284.482 | -25.216 |
| 100-56-1 | high | low | low | C6H5ClHg | 313.149 | -2.3575 |
| 100-82-3 | none | none | none | C7H8NF | 125.146 | -3.4112 |
| 100021-81-6 | none | none | none | H3O4P.C20H42N2O | 326.566 | -22.282 |
| 1000339-28-5 | none | none | none | C14H8N2OBrCl | 335.588 | -0.59356 |
| 1000-77-7 | high | high | none | HCl.C6H15NO6S2 | 261.318 | 1.5333 |
| 100-46-9 | none | none | none | C7H9N | 107.155 | -2.0712 |
| 1000058-38-7 | none | none | none | C11H12N2O2 | 204.228 | -4.6529 |
| 100-96-9 | high | none | none | C7H10N2O | 138.169 | -1.7412 |
| 100-17-4 | none | none | none | C7H7NO3 | 153.137 | -7.2945 |
| 1000-00-6 | none | none | high | C10H26OSi2 | 218.487 | -62.76 |
| 1000-05-1 | none | none | high | C8H26O3Si4 | 282.635 | -83.299 |
| 100-19-6 | none | none | none | C8H7NO3 | 165.148 | -7.0365 |
| 1000171-05-0 | none | none | none | C27H37O3P | 440.562 | -24.592 |
| 1000339-55-8 | none | none | none | C9H7O2F3 | 204.147 | -12.197 |
| 100-07-2 | high | high | low | C8H7O2Cl | 170.595 | -10.49 |
| 10001-82-8 | none | none | none | C24H26N4O5S | 482.559 | 9.4242 |
| 10-13-2009 | none | none | none | C15H14O5 | 274.271 | -1.4702 |
| 1000339-23-0 | none | none | none | C6H5N2O2Br | 217.022 | -3.3311 |
| 100-14-1 | high | high | low | C7H6NO2Cl | 171.583 | -7.5061 |
| 100-20-9 | high | none | low | C8H4O2Cl2 | 203.024 | -10.706 |
| 100-99-2 | none | none | low | C12H27Al | 198.328 | -22.009 |
| 1000018-71-2 | none | none | high | C14H19N3O4 | 293.322 | -2.5213 |
| 10002-37-6 | none | none | none | C9H16N2O | 168.239 | -3.8085 |
| 100009-88-9 | none | none | none | C18H45N7 | 359.604 | -4.1108 |
| 1000339-32-1 | none | none | none | C11H14NF | 179.237 | 0.6275 |
| 100021-05-4 | none | none | none | C21H28O2 | 312.451 | 0.95307 |
| 100-55-0 | none | none | none | C6H7NO | 109.128 | -1.9045 |
| 100-50-5 | none | none | high | C7H10O | 110.155 | -9.6048 |
| 100028-43-1 | none | none | none | Br.C21H35N2 | 315.523 | -2.5218 |
| 1000018-26-7 | none | none | none | C16H23NO3 | 277.363 | -15.052 |
| 1000-28-8 | none | none | none | C6H3OF11 | 300.067 | -44.343 |
| 100005-01-4 | none | none | high | C8H21BrSSi2 | 285.397 | -52.815 |
| 1000018-23-4 | none | none | none | C12H17N3O3 | 251.285 | 2.8124 |
| 10003-95-9 | none | none | none | C10H18N2O17P4 | 562.146 | -25.989 |
| 100002-29-7 | none | none | none | C12H18N2O3 | 238.286 | 2.8956 |
| 100033-28-1 | low | none | high | C6H9N7 | 179.186 | -2.3035 |