Chemical : (2,4,6-tribromophenyl) 4-methylbenzenesulfonate
Casrn : 2437-48-1 |
MolName : (2,4,6-tribromophenyl) 4-methylbenzenesulfonate |
MolecularFormula : C13H9O3Br3S |
Smiles : Cc(cc1)ccc1S(Oc(c(Br)cc(Br)c1)c1Br)(=O)=O |
InChI : InChI=1S/C13H9Br3O3S/c1-8-2-4-10(5-3-8)20(17,18)19-13-11(15)6-9(14)7-12(13)16/h2-7H,1H3 |
InChIK : UXLDHZJHKXURKG-UHFFFAOYSA-N |
CanonicalSyTyLFy : eee8c0794f42e262 |
TotalMolweight : 484.989 |
Molweight : 484.989 |
MonoisotopicMass : 481.782248 |
CLogP : 5.058 |
CLogS : -5.236 |
H Acceptors : 3 |
TotalSurfaceArea : 239.75 |
Relative PSA : 0.16092 |
PolarSurfaceArea : 51.75 |
Druglikeness : -17.495 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : high |
Irritant : none |
Nasty Functions : polyhalo aromatic ring |
Shape Index : 0.6 |
Molecula Flexibility : 0.56836 |
Molecular Complexity : 0.73369 |
Fragments : 1 |
Non HAtoms : 20 |
NonCHAtoms : 7 |
Electronegative Atoms : 7 |
Rotatable Bond : 3 |
Rings Closures : 2 |
Small Rings : 2 |
Aromatic Rings : 2 |
Aromatic Atoms : 12 |
Sp3Atoms : 3 |
Symmetricatoms : 6 |
StereoCon : |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 10001-82-8 | none | none | none | C24H26N4O5S | 482.559 | 9.4242 |
| 1000018-13-2 | none | none | none | C11H14NO2Br | 272.141 | -5.4951 |
| 100-66-3 | high | none | high | C7H8O | 108.14 | -2.0846 |
| 100-69-6 | none | none | none | C7H7N | 105.14 | -4.4598 |
| 100021-82-7 | none | none | none | H3O4P.C18H38N2O | 298.513 | -22.282 |
| 100-89-0 | none | none | low | C18H36O6B2 | 370.1 | -16.157 |
| 1000296-70-7 | none | none | none | C19H27NO7S3 | 477.621 | 3.1322 |
| 10000-51-8 | none | none | none | C14H15NO3 | 245.277 | 0.10503 |
| 1000339-31-0 | none | none | high | C12H16NCl | 209.719 | 0.65299 |
| 1000152-84-0 | none | none | none | C6H2NBr2F3 | 304.891 | -10.75 |
| 100-50-5 | none | none | high | C7H10O | 110.155 | -9.6048 |
| 1000-36-8 | none | none | none | C11H25O3P | 236.29 | -27.011 |
| 1000339-28-5 | none | none | none | C14H8N2OBrCl | 335.588 | -0.59356 |
| 100031-98-9 | none | none | high | C12H29O4F3Si4 | 406.696 | -100.78 |
| 100-17-4 | none | none | none | C7H7NO3 | 153.137 | -7.2945 |
| 100-62-9 | low | none | none | C7H7N | 105.14 | -1.1924 |
| 100004-78-2 | none | none | none | C16H11NO2 | 249.268 | -1.5746 |
| 10003-67-5 | none | none | none | C33H62O6 | 554.849 | -22.973 |
| 1000-57-3 | high | none | low | C6H16SSn | 238.969 | -7.4261 |
| 100017-22-9 | high | high | high | C5H8O2 | 100.117 | -8.1063 |
| 100007-40-7 | none | none | none | C31H42N4O7 | 582.695 | -0.42167 |
| 1000339-25-2 | none | none | none | C14H8N2OBrF | 319.133 | -1.9975 |
| 1000018-24-5 | none | none | none | C12H18N4O3 | 266.3 | -0.33651 |
| 1000171-05-0 | none | none | none | C27H37O3P | 440.562 | -24.592 |
| 10003-69-7 | none | none | none | C10H14O8S4 | 390.477 | 0.2775 |
| 100-90-3 | none | none | none | C14H16N4O3S | 320.372 | 4.7301 |
| 10003-42-6 | none | none | none | C11H11NO4 | 221.211 | -4.7046 |
| 10000-42-7 | high | high | low | C20H18N4O3 | 362.388 | -5.7793 |
| 100013-07-8 | none | none | none | C18H32B.Li | 259.263 | -11.013 |
| 1000339-23-0 | none | none | none | C6H5N2O2Br | 217.022 | -3.3311 |
| 100-00-5 | none | none | none | C6H4NO2Cl | 157.556 | -7.4592 |
| 1000-46-0 | none | none | none | C7H18Ge | 174.83 | -4.6976 |
| 100-28-7 | high | low | low | C7H4N2O3 | 164.12 | -21.552 |
| 100-48-1 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 1000018-10-9 | none | none | none | C7H8N2OBr2 | 295.962 | -5.2121 |
| 1000120-98-8 | high | none | high | C230H305N67O122P19S19 | 7158.06 | -20.81 |
| 10000-20-1 | none | low | high | C12H32N2Si2 | 260.572 | -64.51 |
| 1000010-11-6 | none | none | none | C28H44N2O2 | 440.669 | -21.689 |
| 10-31-2001 | none | none | none | C21H28NO6P | 421.428 | -10.542 |
| 100005-01-4 | none | none | high | C8H21BrSSi2 | 285.397 | -52.815 |
| 10-13-2009 | none | none | none | C15H14O5 | 274.271 | -1.4702 |
| 100007-55-4 | none | none | none | C35H39O19 | 763.676 | -1.2907 |
| 100-81-2 | none | none | none | C8H11N | 121.182 | -2.1005 |
| 1000-68-6 | none | none | none | C3H9NO3S2 | 171.24 | -3.0843 |
| 100-16-3 | low | high | none | C6H7N3O2 | 153.141 | -9.8627 |
| 100-92-5 | none | none | none | C11H17N | 163.263 | 1.1672 |
| 1000303-67-2 | none | none | none | C6H8N2O | 124.143 | 2.717 |
| 100-94-7 | none | none | none | Cl.C16H20N | 226.342 | -1.9788 |
| 100018-96-0 | high | high | none | C20H39O2I | 438.428 | -31.232 |
| 100020-34-6 | none | none | none | C13H18S2 | 238.418 | -0.23079 |
| 1000025-59-1 | none | none | none | C14H11O3Cl | 262.691 | -1.449 |
| 10003-73-3 | none | none | none | HCl.C7H10N2 | 122.17 | -2.0712 |
| 1000-91-5 | none | none | high | C5H14OSi | 118.251 | -35.679 |
| 100020-83-5 | none | none | low | C7H11O3B | 153.972 | -20.814 |
| 100-74-3 | high | none | high | C6H13NO | 115.175 | 3.7593 |
| 100-64-1 | high | high | none | C6H11NO | 113.159 | -6.4182 |
| 100008-90-0 | none | none | none | C12H11N3O3 | 245.237 | -1.9187 |
| 100009-88-9 | none | none | none | C18H45N7 | 359.604 | -4.1108 |
| 100021-05-4 | none | none | none | C21H28O2 | 312.451 | 0.95307 |
| 100021-46-3 | none | none | none | C9H11NO2 | 165.191 | -3.1955 |