Chemical : (2R,3S)-4-(4-Chlorophenyl)-3-(3-cyanophenyl)butan-2-yl methanesulfonate
Casrn : 941280-54-2 |
MolName : (2R,3S)-4-(4-Chlorophenyl)-3-(3-cyanophenyl)butan-2-yl methanesulfonate |
MolecularFormula : C18H18NO3ClS |
Smiles : C[C@H]([C@@H](Cc(cc1)ccc1Cl)c1cc(C#N)ccc1)OS(C)(=O)=O |
InChI : InChI=1S/C18H18ClNO3S/c1-13(23-24(2,21)22)18(11-14-6-8-17(19)9-7-14)16-5-3-4-15(10-16)12-20/h3-10,13,18H,11H2,1-2H3/t13-,18-/m1/s1 |
InChIK : PHZCLACSNGTOPL-FZKQIMNGSA-N |
CanonicalSyTyLFy : b970ce450a8a2f93 |
TotalMolweight : 363.864 |
Molweight : 363.864 |
MonoisotopicMass : 363.069591 |
CLogP : 4.1381 |
CLogS : -5.356 |
H Acceptors : 4 |
TotalSurfaceArea : 272.01 |
Relative PSA : 0.19168 |
PolarSurfaceArea : 75.54 |
Druglikeness : -1.9882 |
Mutagenic : high |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : alkyl sulfonate/sulfate type |
Shape Index : 0.5 |
Molecula Flexibility : 0.48463 |
Molecular Complexity : 0.75181 |
Fragments : 1 |
Non HAtoms : 24 |
NonCHAtoms : 6 |
Electronegative Atoms : 6 |
StereoCenters : 2 |
Rotatable Bond : 6 |
Rings Closures : 2 |
Small Rings : 2 |
Aromatic Rings : 2 |
Aromatic Atoms : 12 |
Sp3Atoms : 7 |
Symmetricatoms : 3 |
StereoCon : this enantiomer |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100-91-4 | none | none | high | C17H25NO3 | 291.39 | 3.3475 |
| 1000010-11-6 | none | none | none | C28H44N2O2 | 440.669 | -21.689 |
| 1000-68-6 | none | none | none | C3H9NO3S2 | 171.24 | -3.0843 |
| 100-73-2 | high | none | none | C6H8O2 | 112.128 | -6.3422 |
| 100-28-7 | high | low | low | C7H4N2O3 | 164.12 | -21.552 |
| 1000017-94-6 | none | none | none | C8H5N2O2Cl | 196.593 | 2.9136 |
| 017257-81-7 | none | none | none | C6H10O2 | 114.143 | 0.9106 |
| 100-55-0 | none | none | none | C6H7NO | 109.128 | -1.9045 |
| 100-39-0 | high | high | none | C7H7Br | 171.037 | -7.8241 |
| 1000018-07-4 | none | none | none | C14H13N3O | 239.277 | 1.9531 |
| 100001-06-7 | none | none | none | I.C20H28NO | 298.448 | -2.3411 |
| 1000-78-8 | high | low | none | C11H24N2 | 184.326 | -10.254 |
| 1000-90-4 | none | none | none | Zn.C4H7OS2.C4H7OS2 | 135.231 | -2.7683 |
| 100-89-0 | none | none | low | C18H36O6B2 | 370.1 | -16.157 |
| 100-26-5 | none | none | none | C7H5NO4 | 167.12 | -1.5746 |
| 100007-55-4 | none | none | none | C35H39O19 | 763.676 | -1.2907 |
| 1000000-13-4 | high | high | high | C21H28O12 | 472.441 | -0.17986 |
| 100-01-6 | none | none | none | C6H6N2O2 | 138.126 | -7.2389 |
| 100-97-0 | high | high | high | C6H12N4 | 140.189 | 1.5849 |
| 1000018-59-6 | none | none | low | C10H15O2BrS | 279.197 | -14.078 |
| 10-13-2009 | none | none | none | C15H14O5 | 274.271 | -1.4702 |
| 10001-82-8 | none | none | none | C24H26N4O5S | 482.559 | 9.4242 |
| 100007-40-7 | none | none | none | C31H42N4O7 | 582.695 | -0.42167 |
| 1000166-63-1 | none | high | none | C20H23N8O2Br | 487.361 | -0.90793 |
| 1000339-13-8 | low | none | low | C7H10NO4ClS | 239.678 | -21.883 |
| 100020-95-9 | high | none | low | C12H17OCl | 212.719 | -11.962 |
| 1000303-67-2 | none | none | none | C6H8N2O | 124.143 | 2.717 |
| 1000068-25-6 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 1000-67-5 | none | none | high | C4H9O4S.Na | 153.177 | -10.412 |
| 100-65-2 | high | none | none | C6H7NO | 109.128 | -1.548 |
| 100-86-7 | none | none | none | C10H14O | 150.22 | -2.4187 |
| 1000339-31-0 | none | none | high | C12H16NCl | 209.719 | 0.65299 |
| 1000339-23-0 | none | none | none | C6H5N2O2Br | 217.022 | -3.3311 |
| 1000171-05-0 | none | none | none | C27H37O3P | 440.562 | -24.592 |
| 100-15-2 | none | high | none | C7H8N2O2 | 152.153 | -5.7806 |
| 1000025-59-1 | none | none | none | C14H11O3Cl | 262.691 | -1.449 |
| 100027-90-5 | high | high | none | C20H26N2Cl2.HCl.HCl | 365.346 | 4.1664 |
| 100-62-9 | low | none | none | C7H7N | 105.14 | -1.1924 |
| 100-40-3 | none | none | high | C8H12 | 108.183 | -9.1684 |
| 100-63-0 | high | high | none | C6H8N2 | 108.144 | -4.3224 |
| 100-11-8 | low | high | none | C7H6NO2Br | 216.034 | -13.162 |
| 10-31-2001 | none | none | none | C21H28NO6P | 421.428 | -10.542 |
| 1000-16-4 | none | none | none | C13H30NO3P | 279.359 | -34.244 |
| 1000198-80-0 | none | none | none | C11H14NF | 179.237 | -0.04876 |
| 1000-36-8 | none | none | none | C11H25O3P | 236.29 | -27.011 |
| 100-68-5 | none | none | none | C7H8S | 124.207 | -1.735 |
| 10003-69-7 | none | none | none | C10H14O8S4 | 390.477 | 0.2775 |
| 1000-63-1 | none | none | high | C8H18O | 130.23 | -19.78 |
| 100-47-0 | high | none | high | C7H5N | 103.124 | -6.0498 |
| 100-49-2 | none | none | none | C7H14O | 114.187 | -9.3679 |
| 1000068-65-4 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 100-61-8 | high | none | none | C7H9N | 107.155 | -0.23765 |
| 100008-89-7 | none | none | none | C11H10N4O3 | 246.225 | -1.8465 |
| 100020-94-8 | high | none | low | C12H17OCl | 212.719 | -11.962 |
| 100008-90-0 | none | none | none | C12H11N3O3 | 245.237 | -1.9187 |
| 100-82-3 | none | none | none | C7H8NF | 125.146 | -3.4112 |
| 10001-43-1 | none | none | none | C15H18N6O2 | 314.348 | 4.1828 |
| 100012-67-7 | high | high | high | C12H12O5 | 236.222 | -19.846 |
| 100-05-0 | none | none | none | Cl.C6H4N3O2 | 150.117 | -9.1371 |
| 100-95-8 | none | none | none | Cl.C23H41N2O | 361.592 | -17.647 |
2 Click to Load Molecule - (2R,3S)-4-(4-Chlorophenyl)-3-(3-cyanophenyl)butan-2-yl methanesulfonate
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