Chemical : (1-Methylpiperidin-4-yl)methyl 4-methylbenzene-1-sulfonate
Casrn : 1353946-73-2 |
MolName : (1-Methylpiperidin-4-yl)methyl 4-methylbenzene-1-sulfonate |
MolecularFormula : C14H21NO3S |
Smiles : Cc(cc1)ccc1S(OCC1CCN(C)CC1)(=O)=O |
InChI : InChI=1S/C14H21NO3S/c1-12-3-5-14(6-4-12)19(16,17)18-11-13-7-9-15(2)10-8-13/h3-6,13H,7-11H2,1-2H3 |
InChIK : KGIUQTPMUVORCS-UHFFFAOYSA-N |
CanonicalSyTyLFy : 80b93ed4f6f62f13 |
TotalMolweight : 283.391 |
Molweight : 283.391 |
MonoisotopicMass : 283.124214 |
CLogP : 1.9097 |
CLogS : -1.36 |
H Acceptors : 4 |
TotalSurfaceArea : 214.46 |
Relative PSA : 0.19645 |
PolarSurfaceArea : 54.99 |
Druglikeness : -13.178 |
Mutagenic : high |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : alkyl sulfonate/sulfate type |
Shape Index : 0.68421 |
Molecula Flexibility : 0.55477 |
Molecular Complexity : 0.62953 |
Fragments : 1 |
Non HAtoms : 19 |
NonCHAtoms : 5 |
Electronegative Atoms : 5 |
Rotatable Bond : 4 |
Rings Closures : 2 |
Small Rings : 2 |
Aromatic Rings : 1 |
Aromatic Atoms : 6 |
Sp3Atoms : 11 |
Symmetricatoms : 5 |
Amines : 1 |
AlkylAmines : 1 |
BasicNitrogens : 1 |
StereoCon : |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 017257-81-7 | none | none | none | C6H10O2 | 114.143 | 0.9106 |
| 1000018-39-2 | high | high | low | C13H20N2O2S | 268.38 | 1.9315 |
| 10-35-5 | none | none | none | C4H6O2BrF | 184.992 | -23.473 |
| 1000-69-7 | high | none | low | C7H18SSn | 252.996 | -9.6969 |
| 1000-41-5 | none | none | low | C10H18O | 154.252 | -9.05 |
| 1000-36-8 | none | none | none | C11H25O3P | 236.29 | -27.011 |
| 100033-12-3 | none | none | none | C11H10N3O2Br | 296.123 | -13.354 |
| 1000068-65-4 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 100009-92-5 | none | none | none | C20H23NO4 | 341.406 | 4.6216 |
| 100022-13-7 | none | none | none | HCl.C20H21NO4 | 339.39 | 2.3133 |
| 1000339-55-8 | none | none | none | C9H7O2F3 | 204.147 | -12.197 |
| 1000018-13-2 | none | none | none | C11H14NO2Br | 272.141 | -5.4951 |
| 100-58-3 | none | none | none | Br.C6H5Mg | 101.411 | -2.3575 |
| 1000339-54-7 | none | none | none | C9H7O2F3 | 204.147 | -11.176 |
| 100-29-8 | none | none | none | C8H9NO3 | 167.163 | -8.928 |
| 1000018-52-9 | none | none | none | C11H12N2O2S2 | 268.36 | 1.3179 |
| 1000018-58-5 | none | none | none | C6H4NBr2Cl | 285.366 | -3.6 |
| 1000339-23-0 | none | none | none | C6H5N2O2Br | 217.022 | -3.3311 |
| 1000269-71-5 | none | none | high | C12H18N2O2 | 222.287 | -10.925 |
| 10001-52-2 | high | high | none | C11H10N6O3S | 306.305 | 6.7202 |
| 100-94-7 | none | none | none | Cl.C16H20N | 226.342 | -1.9788 |
| 1000058-38-7 | none | none | none | C11H12N2O2 | 204.228 | -4.6529 |
| 100-61-8 | high | none | none | C7H9N | 107.155 | -0.23765 |
| 1000010-11-6 | none | none | none | C28H44N2O2 | 440.669 | -21.689 |
| 1000339-34-3 | none | none | none | C11H12N3OBr | 282.14 | -5.9074 |
| 100010-02-4 | none | none | none | C14H23NO | 221.343 | -6.1109 |
| 100-89-0 | none | none | low | C18H36O6B2 | 370.1 | -16.157 |
| 100010-99-9 | none | none | none | C11H24O2 | 188.31 | -23.185 |
| 100-68-5 | none | none | none | C7H8S | 124.207 | -1.735 |
| 1000-68-6 | none | none | none | C3H9NO3S2 | 171.24 | -3.0843 |
| 1000017-97-9 | none | none | none | C10H11N3O2 | 205.216 | -1.3937 |
| 100017-22-9 | high | high | high | C5H8O2 | 100.117 | -8.1063 |
| 1000339-31-0 | none | none | high | C12H16NCl | 209.719 | 0.65299 |
| 100-09-4 | none | none | none | C8H8O3 | 152.149 | -1.597 |
| 100-11-8 | low | high | none | C7H6NO2Br | 216.034 | -13.162 |
| 100031-98-9 | none | none | high | C12H29O4F3Si4 | 406.696 | -100.78 |
| 100-57-2 | high | low | low | C6H6OHg | 294.703 | -2.3891 |
| 100-26-5 | none | none | none | C7H5NO4 | 167.12 | -1.5746 |
| 100-20-9 | high | none | low | C8H4O2Cl2 | 203.024 | -10.706 |
| 10-00-4 | none | none | none | C28H34O8 | 498.57 | -4.8409 |
| 10003-94-8 | none | none | none | C9H16N2O18P4 | 564.118 | -31.509 |
| 100-79-8 | none | low | none | C6H12O3 | 132.158 | -9.8672 |
| 100004-54-4 | none | high | none | C4H8Te | 183.708 | -3.9699 |
| 100-82-3 | none | none | none | C7H8NF | 125.146 | -3.4112 |
| 1000018-51-8 | none | none | none | C10H10N2O2S2 | 254.333 | 1.3137 |
| 1000018-25-6 | none | none | none | C13H24N2O6S | 336.408 | -32.405 |
| 1000-28-8 | none | none | none | C6H3OF11 | 300.067 | -44.343 |
| 100031-88-7 | none | none | high | C10H30O3Si4 | 310.689 | -53.619 |
| 100-70-9 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 100021-81-6 | none | none | none | H3O4P.C20H42N2O | 326.566 | -22.282 |
| 10000-42-7 | high | high | low | C20H18N4O3 | 362.388 | -5.7793 |
| 100005-44-5 | high | none | low | C7H5O2ClS | 188.634 | -11.771 |
| 1000-44-8 | high | high | low | C7H7Cl | 126.586 | -8.5908 |
| 100-14-1 | high | high | low | C7H6NO2Cl | 171.583 | -7.5061 |
| 100-90-3 | none | none | none | C14H16N4O3S | 320.372 | 4.7301 |
| 1000-05-1 | none | none | high | C8H26O3Si4 | 282.635 | -83.299 |
| 1000339-28-5 | none | none | none | C14H8N2OBrCl | 335.588 | -0.59356 |
| 1000198-80-0 | none | none | none | C11H14NF | 179.237 | -0.04876 |
| 100005-68-3 | none | none | none | C13H12O4 | 232.234 | -4.9451 |
| 1000339-51-4 | none | none | none | C7H4NO4F | 185.11 | -8.2861 |