Chemical : Potassium 6-(((3-(perfluorobutylsulphonyloxy)phenyl)amino)carbonyl)perchlorobenzoate
Casrn : 68568-54-7 |
MolName : Potassium 6-(((3-(perfluorobutylsulphonyloxy)phenyl)amino)carbonyl)perchlorobenzoate |
MolecularFormula : K.C18H5NO6Cl4F9S |
Smiles : [O-]C(c(c(C(Nc1cc(OS(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(=O)=O)ccc1)=O)c(c(Cl)c1Cl)Cl)c1Cl)=O.[K+] |
InChI : InChI=1S/C18H6Cl4F9NO6S.K/c19-9-7(8(14(34)35)10(20)12(22)11(9)21)13(33)32-5-2-1-3-6(4-5)38-39(36,37)18(30,31)16(25,26)15(23,24)17(27,28)29;/h1-4H,(H,32,33)(H,34,35);/q;+1/p-1 |
InChIK : INYHBIMVXRCGAW-UHFFFAOYSA-M |
CanonicalSyTyLFy : f153b637a7e4cec |
TotalMolweight : 715.197 |
Molweight : 676.099 |
MonoisotopicMass : 673.844794 |
CLogP : 5.4043 |
CLogS : -10.019 |
H Acceptors : 7 |
H Donors : 1 |
TotalSurfaceArea : 386.56 |
Relative PSA : 0.23386 |
PolarSurfaceArea : 120.98 |
Druglikeness : -109.22 |
Mutagenic : high |
Tumorigenic : high |
Reproductive Effective : high |
Irritant : low |
Nasty Functions : polyhalo aromatic ring |
Shape Index : 0.4359 |
Molecula Flexibility : 0.6363 |
Molecular Complexity : 0.92854 |
Fragments : 2 |
Non HAtoms : 39 |
NonCHAtoms : 21 |
Electronegative Atoms : 21 |
Rotatable Bond : 9 |
Rings Closures : 2 |
Small Rings : 2 |
Aromatic Rings : 2 |
Aromatic Atoms : 12 |
Sp3Atoms : 7 |
Symmetricatoms : 6 |
Amides : 1 |
AcidicOxygens : 1 |
StereoCon : |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100-67-4 | none | none | none | K.C6H5O | 93.1047 | -2.2548 |
| 100-97-0 | high | high | high | C6H12N4 | 140.189 | 1.5849 |
| 10000-20-1 | none | low | high | C12H32N2Si2 | 260.572 | -64.51 |
| 1000018-70-1 | none | none | none | C15H18N2O6 | 322.316 | -6.5762 |
| 100-86-7 | none | none | none | C10H14O | 150.22 | -2.4187 |
| 1000339-26-3 | none | none | none | C14H7N2OBrCl2 | 370.033 | -0.59356 |
| 1000068-23-4 | none | low | none | C14H18NO5B | 291.11 | -44.603 |
| 100021-82-7 | none | none | none | H3O4P.C18H38N2O | 298.513 | -22.282 |
| 100-99-2 | none | none | low | C12H27Al | 198.328 | -22.009 |
| 10001-52-2 | high | high | none | C11H10N6O3S | 306.305 | 6.7202 |
| 100-62-9 | low | none | none | C7H7N | 105.14 | -1.1924 |
| 1000-82-4 | low | high | high | C2H6N2O2 | 90.0816 | 0.41759 |
| 1000-16-4 | none | none | none | C13H30NO3P | 279.359 | -34.244 |
| 100020-95-9 | high | none | low | C12H17OCl | 212.719 | -11.962 |
| 100-26-5 | none | none | none | C7H5NO4 | 167.12 | -1.5746 |
| 100-28-7 | high | low | low | C7H4N2O3 | 164.12 | -21.552 |
| 1000018-25-6 | none | none | none | C13H24N2O6S | 336.408 | -32.405 |
| 1000018-06-3 | none | none | none | C8H8N3Br | 226.077 | 0.34749 |
| 1000166-63-1 | none | high | none | C20H23N8O2Br | 487.361 | -0.90793 |
| 100007-54-3 | none | none | none | C28H30O13 | 574.533 | -1.9839 |
| 1000018-23-4 | none | none | none | C12H17N3O3 | 251.285 | 2.8124 |
| 100-53-8 | none | high | high | C7H8S | 124.207 | -6.3177 |
| 100033-59-8 | none | none | none | C8H16N2 | 140.229 | 0.9406 |
| 1000018-71-2 | none | none | high | C14H19N3O4 | 293.322 | -2.5213 |
| 10001-43-1 | none | none | none | C15H18N6O2 | 314.348 | 4.1828 |
| 1000-22-2 | low | high | low | C6H14O2FPS | 200.213 | -11.052 |
| 100-15-2 | none | high | none | C7H8N2O2 | 152.153 | -5.7806 |
| 100005-68-3 | none | none | none | C13H12O4 | 232.234 | -4.9451 |
| 100-49-2 | none | none | none | C7H14O | 114.187 | -9.3679 |
| 100004-54-4 | none | high | none | C4H8Te | 183.708 | -3.9699 |
| 100-23-2 | none | high | none | C8H10N2O2 | 166.179 | -5.0759 |
| 1000-30-2 | none | none | high | C9H16O | 140.225 | -7.4662 |
| 1000339-29-6 | none | none | none | C14H15N2OBr | 307.19 | -5.8756 |
| 100027-27-8 | none | none | none | CH3I.C20H24N2 | 292.425 | 3.4994 |
| 1000339-33-2 | none | none | none | C10H11NClF | 199.655 | 0.76 |
| 100004-94-2 | none | none | none | C13H11NO2 | 213.235 | -1.5864 |
| 1000269-66-8 | none | none | none | C12H20N4 | 220.319 | 0.5423 |
| 10-31-2001 | none | none | none | C21H28NO6P | 421.428 | -10.542 |
| 100-18-5 | none | none | none | C12H18 | 162.275 | -2.5088 |
| 100-50-5 | none | none | high | C7H10O | 110.155 | -9.6048 |
| 100-64-1 | high | high | none | C6H11NO | 113.159 | -6.4182 |
| 100-70-9 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 100007-87-2 | none | none | none | C16H9N2OBr | 325.164 | 0.88714 |
| 100-09-4 | none | none | none | C8H8O3 | 152.149 | -1.597 |
| 1000339-27-4 | none | none | none | C14H8N3O3Br | 346.14 | -5.8142 |
| 100-73-2 | high | none | none | C6H8O2 | 112.128 | -6.3422 |
| 1000-00-6 | none | none | high | C10H26OSi2 | 218.487 | -62.76 |
| 1000010-11-6 | none | none | none | C28H44N2O2 | 440.669 | -21.689 |
| 100021-79-2 | none | high | high | C16H32O2.C2H8N2 | 256.428 | -25.216 |
| 100-79-8 | none | low | none | C6H12O3 | 132.158 | -9.8672 |
| 100-81-2 | none | none | none | C8H11N | 121.182 | -2.1005 |
| 1000339-34-3 | none | none | none | C11H12N3OBr | 282.14 | -5.9074 |
| 100007-57-6 | none | none | none | C72H113N19O24S6 | 1821.19 | -13.821 |
| 100013-07-8 | none | none | none | C18H32B.Li | 259.263 | -11.013 |
| 1000339-24-1 | none | none | none | C7H4NOF | 137.113 | -7.3916 |
| 1000-50-6 | none | none | high | C6H15ClSi | 150.724 | -84.768 |
| 100009-88-9 | none | none | none | C18H45N7 | 359.604 | -4.1108 |
| 100-16-3 | low | high | none | C6H7N3O2 | 153.141 | -9.8627 |
| 100005-01-4 | none | none | high | C8H21BrSSi2 | 285.397 | -52.815 |
| 100009-92-5 | none | none | none | C20H23NO4 | 341.406 | 4.6216 |
2 Click to Load Molecule - Potassium 6-(((3-(perfluorobutylsulphonyloxy)phenyl)amino)carbonyl)perchlorobenzoate
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