Chemical : (2-chloro-4-fluorosulfonylphenyl) N,N-dimethylsulfamate
Casrn : 23383-88-2 |
MolName : (2-chloro-4-fluorosulfonylphenyl) N,N-dimethylsulfamate |
MolecularFormula : C8H9NO5ClFS2 |
Smiles : CN(C)S(Oc(ccc(S(F)(=O)=O)c1)c1Cl)(=O)=O |
InChI : InChI=1S/C8H9ClFNO5S2/c1-11(2)18(14,15)16-8-4-3-6(5-7(8)9)17(10,12)13/h3-5H,1-2H3 |
InChIK : VPXMMMJUTIIYSW-UHFFFAOYSA-N |
CanonicalSyTyLFy : 1a6fcd78e84eb2fb |
TotalMolweight : 317.744 |
Molweight : 317.744 |
MonoisotopicMass : 316.959469 |
CLogP : 1.8295 |
CLogS : -0.328 |
H Acceptors : 6 |
TotalSurfaceArea : 197.01 |
Relative PSA : 0.35892 |
PolarSurfaceArea : 97.51 |
Druglikeness : -3.9175 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : high |
Nasty Functions : acyl-halogenide type |
Shape Index : 0.55556 |
Molecula Flexibility : 0.64676 |
Molecular Complexity : 0.71675 |
Fragments : 1 |
Non HAtoms : 18 |
NonCHAtoms : 10 |
Electronegative Atoms : 10 |
Rotatable Bond : 3 |
Rings Closures : 1 |
Small Rings : 1 |
Aromatic Rings : 1 |
Aromatic Atoms : 6 |
Sp3Atoms : 5 |
Symmetricatoms : 3 |
Amides : 1 |
StereoCon : |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 1000018-71-2 | none | none | high | C14H19N3O4 | 293.322 | -2.5213 |
| 100001-06-7 | none | none | none | I.C20H28NO | 298.448 | -2.3411 |
| 100-54-9 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 10000-51-8 | none | none | none | C14H15NO3 | 245.277 | 0.10503 |
| 1000-68-6 | none | none | none | C3H9NO3S2 | 171.24 | -3.0843 |
| 1000335-27-2 | none | none | none | C10H15N4OCl | 242.709 | 0.81574 |
| 100003-85-8 | high | high | none | C13H8N2OCl2S | 311.192 | 1.0858 |
| 100-69-6 | none | none | none | C7H7N | 105.14 | -4.4598 |
| 10-00-4 | none | none | none | C28H34O8 | 498.57 | -4.8409 |
| 1000018-24-5 | none | none | none | C12H18N4O3 | 266.3 | -0.33651 |
| 1000018-40-5 | low | high | none | C11H16N2O2S | 240.326 | 1.4856 |
| 100011-00-5 | none | none | none | C15H24O2 | 236.354 | -18.044 |
| 10001-51-1 | none | none | none | C9H18N2O | 170.255 | 5.9677 |
| 1000-28-8 | none | none | none | C6H3OF11 | 300.067 | -44.343 |
| 10002-30-9 | none | none | none | C12H9NOS | 215.275 | 0.083087 |
| 100009-92-5 | none | none | none | C20H23NO4 | 341.406 | 4.6216 |
| 1000017-97-9 | none | none | none | C10H11N3O2 | 205.216 | -1.3937 |
| 100022-13-7 | none | none | none | HCl.C20H21NO4 | 339.39 | 2.3133 |
| 1000025-93-3 | none | none | none | C20H17NO4 | 335.358 | -1.6731 |
| 1000304-40-4 | none | none | none | C11H17NO | 179.262 | 2.2651 |
| 100-27-6 | low | none | none | C8H9NO3 | 167.163 | -9.2735 |
| 100-06-1 | none | none | none | C9H10O2 | 150.176 | -1.6836 |
| 10001-13-5 | none | none | high | C12H22N2O | 210.32 | 3.9217 |
| 1000339-30-9 | none | none | none | C8H10N3Cl | 183.641 | 2.1 |
| 1000198-80-0 | none | none | none | C11H14NF | 179.237 | -0.04876 |
| 1000018-56-3 | none | none | none | C7H4N3O2Br | 242.032 | -0.39052 |
| 100-87-8 | none | none | none | C7H8O3S | 172.204 | -10.732 |
| 1000171-05-0 | none | none | none | C27H37O3P | 440.562 | -24.592 |
| 100004-81-7 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 1000018-51-8 | none | none | none | C10H10N2O2S2 | 254.333 | 1.3137 |
| 100-33-4 | none | none | none | C19H24N4O2 | 340.426 | -7.2784 |
| 10003-73-3 | none | none | none | HCl.C7H10N2 | 122.17 | -2.0712 |
| 1000-78-8 | high | low | none | C11H24N2 | 184.326 | -10.254 |
| 100-97-0 | high | high | high | C6H12N4 | 140.189 | 1.5849 |
| 100-44-7 | high | high | none | C7H7Cl | 126.586 | -2.365 |
| 100-96-9 | high | none | none | C7H10N2O | 138.169 | -1.7412 |
| 1000166-63-1 | none | high | none | C20H23N8O2Br | 487.361 | -0.90793 |
| 1000339-31-0 | none | none | high | C12H16NCl | 209.719 | 0.65299 |
| 10002-97-8 | none | none | none | C18H30O2 | 278.434 | 0.24997 |
| 1000017-93-5 | none | none | none | C8H5N2O2Cl | 196.593 | 2.9136 |
| 1000269-65-7 | none | none | none | C12H19N3 | 205.304 | 0.25629 |
| 100-16-3 | low | high | none | C6H7N3O2 | 153.141 | -9.8627 |
| 100-65-2 | high | none | none | C6H7NO | 109.128 | -1.548 |
| 1000339-34-3 | none | none | none | C11H12N3OBr | 282.14 | -5.9074 |
| 100021-84-9 | high | high | high | H3O4P.C18H36O2.C2H8N2 | 284.482 | -25.216 |
| 100-17-4 | none | none | none | C7H7NO3 | 153.137 | -7.2945 |
| 100028-43-1 | none | none | none | Br.C21H35N2 | 315.523 | -2.5218 |
| 1000-05-1 | none | none | high | C8H26O3Si4 | 282.635 | -83.299 |
| 100021-82-7 | none | none | none | H3O4P.C18H38N2O | 298.513 | -22.282 |
| 100027-33-6 | none | none | none | I.C21H27N2O | 323.458 | 3.6949 |
| 1000010-11-6 | none | none | none | C28H44N2O2 | 440.669 | -21.689 |
| 1000068-23-4 | none | low | none | C14H18NO5B | 291.11 | -44.603 |
| 1000-58-4 | high | high | high | C4H8Cl4Si | 226.006 | -54.611 |
| 100-50-5 | none | none | high | C7H10O | 110.155 | -9.6048 |
| 100-64-1 | high | high | none | C6H11NO | 113.159 | -6.4182 |
| 100-71-0 | none | none | none | C7H9N | 107.155 | -2.2725 |
| 1000339-23-0 | none | none | none | C6H5N2O2Br | 217.022 | -3.3311 |
| 100016-73-7 | high | high | high | C6H5OCl.C10H16O.CH2O | 152.236 | -3.7075 |
| 100-09-4 | none | none | none | C8H8O3 | 152.149 | -1.597 |
| 100005-01-4 | none | none | high | C8H21BrSSi2 | 285.397 | -52.815 |