Chemical : (2S)-1-Chloro-1-oxopropan-2-yl methanesulfonate
Casrn : 85277-55-0 |
MolName : (2S)-1-Chloro-1-oxopropan-2-yl methanesulfonate |
MolecularFormula : C4H7O4ClS |
Smiles : C[C@@H](C(Cl)=O)OS(C)(=O)=O |
InChI : InChI=1S/C4H7ClO4S/c1-3(4(5)6)9-10(2,7)8/h3H,1-2H3/t3-/m0/s1 |
InChIK : MMYDBHAAEBBZCF-VKHMYHEASA-N |
CanonicalSyTyLFy : 223cb0382f969987 |
TotalMolweight : 186.615 |
Molweight : 186.615 |
MonoisotopicMass : 185.975357 |
CLogP : -0.5092 |
CLogS : -0.76 |
H Acceptors : 4 |
TotalSurfaceArea : 122.27 |
Relative PSA : 0.42218 |
PolarSurfaceArea : 68.82 |
Druglikeness : -10.064 |
Mutagenic : high |
Tumorigenic : none |
Reproductive Effective : high |
Irritant : low |
Nasty Functions : acyl-halogenide type; alkyl sulf |
Shape Index : 0.6 |
Molecula Flexibility : 0.60927 |
Molecular Complexity : 0.65976 |
Fragments : 1 |
Non HAtoms : 10 |
NonCHAtoms : 6 |
Electronegative Atoms : 6 |
StereoCenters : 1 |
Rotatable Bond : 3 |
Sp3Atoms : 5 |
Symmetricatoms : 1 |
StereoCon : this enantiomer |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 1000000-13-4 | high | high | high | C21H28O12 | 472.441 | -0.17986 |
| 1000-50-6 | none | none | high | C6H15ClSi | 150.724 | -84.768 |
| 1000068-24-5 | none | none | low | C13H15NO4BCl | 295.529 | -44.638 |
| 10001-13-5 | none | none | high | C12H22N2O | 210.32 | 3.9217 |
| 100-48-1 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 1000017-92-4 | none | none | none | C6H4NBr2Cl | 285.366 | -3.6 |
| 100007-87-2 | none | none | none | C16H9N2OBr | 325.164 | 0.88714 |
| 1000335-27-2 | none | none | none | C10H15N4OCl | 242.709 | 0.81574 |
| 100009-99-2 | low | high | none | C21H25NO4 | 355.433 | 2.9337 |
| 10-35-5 | none | none | none | C4H6O2BrF | 184.992 | -23.473 |
| 100021-47-4 | none | none | none | C13H17N5O6 | 339.307 | -2.7249 |
| 1000-36-8 | none | none | none | C11H25O3P | 236.29 | -27.011 |
| 100-39-0 | high | high | none | C7H7Br | 171.037 | -7.8241 |
| 100009-88-9 | none | none | none | C18H45N7 | 359.604 | -4.1108 |
| 100021-46-3 | none | none | none | C9H11NO2 | 165.191 | -3.1955 |
| 1000339-29-6 | none | none | none | C14H15N2OBr | 307.19 | -5.8756 |
| 100008-36-4 | none | none | none | C17H22O2 | 258.36 | -5.6379 |
| 100-49-2 | none | none | none | C7H14O | 114.187 | -9.3679 |
| 100-00-5 | none | none | none | C6H4NO2Cl | 157.556 | -7.4592 |
| 100019-40-7 | none | none | none | C14H15NO3 | 245.277 | -1.947 |
| 100023-32-3 | high | high | none | CH3O4S.C20H19N2O | 303.384 | 0.7545 |
| 100-26-5 | none | none | none | C7H5NO4 | 167.12 | -1.5746 |
| 100021-82-7 | none | none | none | H3O4P.C18H38N2O | 298.513 | -22.282 |
| 1000339-33-2 | none | none | none | C10H11NClF | 199.655 | 0.76 |
| 100-44-7 | high | high | none | C7H7Cl | 126.586 | -2.365 |
| 100005-01-4 | none | none | high | C8H21BrSSi2 | 285.397 | -52.815 |
| 100021-84-9 | high | high | high | H3O4P.C18H36O2.C2H8N2 | 284.482 | -25.216 |
| 1000017-98-0 | none | none | none | C8H4N2O2BrCl | 275.489 | -2.5326 |
| 10000-51-8 | none | none | none | C14H15NO3 | 245.277 | 0.10503 |
| 100-22-1 | high | high | none | C10H16N2 | 164.251 | 0.40939 |
| 1000284-53-6 | none | none | high | C18H36O2 | 284.482 | -15.583 |
| 1000068-42-7 | none | none | none | C10H11NO3BrFS | 324.169 | -2.2263 |
| 1000120-98-8 | high | none | high | C230H305N67O122P19S19 | 7158.06 | -20.81 |
| 10002-06-9 | none | none | none | C10H8N3ClS | 237.714 | 2.0874 |
| 1000-82-4 | low | high | high | C2H6N2O2 | 90.0816 | 0.41759 |
| 100-71-0 | none | none | none | C7H9N | 107.155 | -2.2725 |
| 1000018-56-3 | none | none | none | C7H4N3O2Br | 242.032 | -0.39052 |
| 1000018-39-2 | high | high | low | C13H20N2O2S | 268.38 | 1.9315 |
| 100-77-6 | none | none | none | C6H4N2Cl.Cl | 139.565 | -4.1248 |
| 100-58-3 | none | none | none | Br.C6H5Mg | 101.411 | -2.3575 |
| 1000339-30-9 | none | none | none | C8H10N3Cl | 183.641 | 2.1 |
| 1000018-52-9 | none | none | none | C11H12N2O2S2 | 268.36 | 1.3179 |
| 100016-58-8 | none | high | none | C19H19NO5 | 341.362 | 1.8385 |
| 1000339-27-4 | none | none | none | C14H8N3O3Br | 346.14 | -5.8142 |
| 100-87-8 | none | none | none | C7H8O3S | 172.204 | -10.732 |
| 100-66-3 | high | none | high | C7H8O | 108.14 | -2.0846 |
| 1000010-11-6 | none | none | none | C28H44N2O2 | 440.669 | -21.689 |
| 1000018-70-1 | none | none | none | C15H18N2O6 | 322.316 | -6.5762 |
| 100-86-7 | none | none | none | C10H14O | 150.22 | -2.4187 |
| 100027-90-5 | high | high | none | C20H26N2Cl2.HCl.HCl | 365.346 | 4.1664 |
| 100-92-5 | none | none | none | C11H17N | 163.263 | 1.1672 |
| 10001-52-2 | high | high | none | C11H10N6O3S | 306.305 | 6.7202 |
| 10000-42-7 | high | high | low | C20H18N4O3 | 362.388 | -5.7793 |
| 1000339-24-1 | none | none | none | C7H4NOF | 137.113 | -7.3916 |
| 10001-08-8 | none | none | high | C11H22N2O | 198.309 | -3.1037 |
| 1000339-51-4 | none | none | none | C7H4NO4F | 185.11 | -8.2861 |
| 100010-99-9 | none | none | none | C11H24O2 | 188.31 | -23.185 |
| 1000-86-8 | none | none | none | C7H12 | 96.1723 | -10.397 |
| 100010-00-2 | none | none | none | C20H23NO5 | 357.405 | -3.7157 |
| 100-17-4 | none | none | none | C7H7NO3 | 153.137 | -7.2945 |