Chemical : (2R)-Tridec-4-en-2-yl sulfamate
Casrn : 648918-74-5 |
MolName : (2R)-Tridec-4-en-2-yl sulfamate |
MolecularFormula : C13H27NO3S |
Smiles : CCCCCCCCC=CC[C@@H](C)OS(N)(=O)=O |
InChI : InChI=1S/C13H27NO3S/c1-3-4-5-6-7-8-9-10-11-12-13(2)17-18(14,15)16/h10-11,13H,3-9,12H2,1-2H3,(H2,14,15,16)/t13-/m1/s1 |
InChIK : QIWQIHWMOQGIME-CYBMUJFWSA-N |
CanonicalSyTyLFy : 5d0d4326d106ff77 |
TotalMolweight : 277.427 |
Molweight : 277.427 |
MonoisotopicMass : 277.171164 |
CLogP : 4.0801 |
CLogS : -3.474 |
H Acceptors : 4 |
H Donors : 1 |
TotalSurfaceArea : 234.2 |
Relative PSA : 0.22993 |
PolarSurfaceArea : 77.77 |
Druglikeness : -21.972 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : alkyl sulfonate/sulfate type |
Shape Index : 0.83333 |
Molecula Flexibility : 0.61178 |
Molecular Complexity : 0.45401 |
Fragments : 1 |
Non HAtoms : 18 |
NonCHAtoms : 5 |
Electronegative Atoms : 5 |
StereoCenters : 1 |
Rotatable Bond : 11 |
Sp3Atoms : 13 |
Symmetricatoms : 1 |
Amides : 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 |
| 1000-63-1 | none | none | high | C8H18O | 130.23 | -19.78 |
| 100007-87-2 | none | none | none | C16H9N2OBr | 325.164 | 0.88714 |
| 100-89-0 | none | none | low | C18H36O6B2 | 370.1 | -16.157 |
| 100-34-5 | none | none | none | Cl.C6H5N2 | 105.12 | -4.365 |
| 1000-77-7 | high | high | none | HCl.C6H15NO6S2 | 261.318 | 1.5333 |
| 100-76-5 | none | none | high | C7H13N | 111.187 | 3.5517 |
| 1000296-70-7 | none | none | none | C19H27NO7S3 | 477.621 | 3.1322 |
| 100-77-6 | none | none | none | C6H4N2Cl.Cl | 139.565 | -4.1248 |
| 1000-90-4 | none | none | none | Zn.C4H7OS2.C4H7OS2 | 135.231 | -2.7683 |
| 1000-84-6 | none | none | high | C4H9NO | 87.1215 | -6.3779 |
| 100-96-9 | high | none | none | C7H10N2O | 138.169 | -1.7412 |
| 100004-78-2 | none | none | none | C16H11NO2 | 249.268 | -1.5746 |
| 1000284-53-6 | none | none | high | C18H36O2 | 284.482 | -15.583 |
| 1000-36-8 | none | none | none | C11H25O3P | 236.29 | -27.011 |
| 100-27-6 | low | none | none | C8H9NO3 | 167.163 | -9.2735 |
| 1000-69-7 | high | none | low | C7H18SSn | 252.996 | -9.6969 |
| 100-70-9 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 10003-67-5 | none | none | none | C33H62O6 | 554.849 | -22.973 |
| 1000018-39-2 | high | high | low | C13H20N2O2S | 268.38 | 1.9315 |
| 100-57-2 | high | low | low | C6H6OHg | 294.703 | -2.3891 |
| 100-25-4 | none | none | none | C6H4N2O4 | 168.108 | -7.74 |
| 1000018-10-9 | none | none | none | C7H8N2OBr2 | 295.962 | -5.2121 |
| 10001-51-1 | none | none | none | C9H18N2O | 170.255 | 5.9677 |
| 100004-80-6 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 100-49-2 | none | none | none | C7H14O | 114.187 | -9.3679 |
| 100003-81-4 | high | high | none | C8H7N2OClS | 214.676 | 1.4208 |
| 100005-12-7 | none | none | low | C11H10NCl | 191.66 | 2.2675 |
| 100-79-8 | none | low | none | C6H12O3 | 132.158 | -9.8672 |
| 100010-02-4 | none | none | none | C14H23NO | 221.343 | -6.1109 |
| 100021-85-0 | none | high | high | H3O4P.C16H32O2.C2H8N2 | 256.428 | -25.216 |
| 100-44-7 | high | high | none | C7H7Cl | 126.586 | -2.365 |
| 100021-05-4 | none | none | none | C21H28O2 | 312.451 | 0.95307 |
| 1000017-92-4 | none | none | none | C6H4NBr2Cl | 285.366 | -3.6 |
| 10001-08-8 | none | none | high | C11H22N2O | 198.309 | -3.1037 |
| 10-31-2001 | none | none | none | C21H28NO6P | 421.428 | -10.542 |
| 1000269-51-1 | none | none | none | C13H12NO4B | 257.052 | -12.285 |
| 100008-89-7 | none | none | none | C11H10N4O3 | 246.225 | -1.8465 |
| 100016-58-8 | none | high | none | C19H19NO5 | 341.362 | 1.8385 |
| 10-18-2004 | none | none | none | C6H8OS2 | 160.261 | -3.1913 |
| 100009-92-5 | none | none | none | C20H23NO4 | 341.406 | 4.6216 |
| 100004-94-2 | none | none | none | C13H11NO2 | 213.235 | -1.5864 |
| 100005-79-6 | none | none | none | C12H9NS | 199.276 | -2.6106 |
| 100027-27-8 | none | none | none | CH3I.C20H24N2 | 292.425 | 3.4994 |
| 1000-05-1 | none | none | high | C8H26O3Si4 | 282.635 | -83.299 |
| 100-95-8 | none | none | none | Cl.C23H41N2O | 361.592 | -17.647 |
| 100009-23-2 | none | none | high | C17H22 | 226.362 | -9.7346 |
| 1000-78-8 | high | low | none | C11H24N2 | 184.326 | -10.254 |
| 1000018-13-2 | none | none | none | C11H14NO2Br | 272.141 | -5.4951 |
| 100020-94-8 | high | none | low | C12H17OCl | 212.719 | -11.962 |
| 10000-20-1 | none | low | high | C12H32N2Si2 | 260.572 | -64.51 |
| 1000018-50-7 | none | none | none | C13H16N2O4 | 264.28 | -7.3568 |
| 1000284-35-4 | none | none | high | C16H24O4 | 280.363 | -11.936 |
| 1000296-71-8 | none | none | high | C19H27NO8S3 | 493.62 | -2.9952 |
| 10001-82-8 | none | none | none | C24H26N4O5S | 482.559 | 9.4242 |
| 10-35-5 | none | none | none | C4H6O2BrF | 184.992 | -23.473 |
| 1000269-67-9 | none | none | none | C13H22N4 | 234.346 | 0.99367 |
| 1000339-23-0 | none | none | none | C6H5N2O2Br | 217.022 | -3.3311 |
| 10000-51-8 | none | none | none | C14H15NO3 | 245.277 | 0.10503 |
| 100-04-9 | none | high | none | Cl.C8H10N3 | 148.188 | -2.0275 |