Chemical : 1-Propanesulfonic acid, 3,3'-((5-hydroxy-4-(3-(3-hydroxy-4-methoxyphenyl)-1-oxopropyl)-1,3-phenylene)bis(oxy))bis-, dipotassium salt
Casrn : 63240-69-7 |
MolName : 1-Propanesulfonic acid, 3,3'-((5-hydroxy-4-(3-(3-hydroxy-4-methoxyphenyl)-1-oxopropyl)-1,3-phenylene)bis(oxy))bis-, dipotassium salt |
MolecularFormula : K.K.C22H26O12S2 |
Smiles : COc(ccc(CCC(c(c(O)cc(OCCCS([O-])(=O)=O)c1)c1OCCCS([O-])(=O)=O)=O)c1)c1O.[K+].[K+] |
InChI : InChI=1S/C22H28O12S2.2K/c1-32-20-7-5-15(12-18(20)24)4-6-17(23)22-19(25)13-16(33-8-2-10-35(26,27)28)14-21(22)34-9-3-11-36(29,30)31;;/h5,7,12-14,24-25H,2-4,6,8-11H2,1H3,(H,26,27,28)(H,29,30,31);;/q;2*+1/p-2 |
InChIK : KLDOKXHAPHQEEN-UHFFFAOYSA-L |
CanonicalSyTyLFy : d360bb7897e60ca7 |
TotalMolweight : 624.764 |
Molweight : 546.568 |
MonoisotopicMass : 546.08657 |
CLogP : -2.8487 |
CLogS : -2.755 |
H Acceptors : 12 |
H Donors : 2 |
TotalSurfaceArea : 388.03 |
Relative PSA : 0.39935 |
PolarSurfaceArea : 216.38 |
Druglikeness : -11.741 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : |
Shape Index : 0.52778 |
Molecula Flexibility : 0.55048 |
Molecular Complexity : 0.82315 |
Fragments : 3 |
Non HAtoms : 36 |
NonCHAtoms : 14 |
Electronegative Atoms : 14 |
Rotatable Bond : 15 |
Rings Closures : 2 |
Small Rings : 2 |
Aromatic Rings : 2 |
Aromatic Atoms : 12 |
Sp3Atoms : 18 |
Symmetricatoms : 2 |
AcidicOxygens : 2 |
StereoCon : |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 1000339-36-5 | none | none | none | C16H19NO3S | 305.397 | -3.4866 |
| 1000-56-2 | none | none | none | C3H7O4S.Na | 139.151 | -6.9141 |
| 1000018-23-4 | none | none | none | C12H17N3O3 | 251.285 | 2.8124 |
| 100009-23-2 | none | none | high | C17H22 | 226.362 | -9.7346 |
| 100-90-3 | none | none | none | C14H16N4O3S | 320.372 | 4.7301 |
| 100020-94-8 | high | none | low | C12H17OCl | 212.719 | -11.962 |
| 1000269-71-5 | none | none | high | C12H18N2O2 | 222.287 | -10.925 |
| 100-41-4 | high | high | high | C8H10 | 106.167 | -2.68 |
| 1000-84-6 | none | none | high | C4H9NO | 87.1215 | -6.3779 |
| 100-39-0 | high | high | none | C7H7Br | 171.037 | -7.8241 |
| 100-19-6 | none | none | none | C8H7NO3 | 165.148 | -7.0365 |
| 1000339-27-4 | none | none | none | C14H8N3O3Br | 346.14 | -5.8142 |
| 1000-28-8 | none | none | none | C6H3OF11 | 300.067 | -44.343 |
| 100007-55-4 | none | none | none | C35H39O19 | 763.676 | -1.2907 |
| 100017-22-9 | high | high | high | C5H8O2 | 100.117 | -8.1063 |
| 1000339-25-2 | none | none | none | C14H8N2OBrF | 319.133 | -1.9975 |
| 100031-98-9 | none | none | high | C12H29O4F3Si4 | 406.696 | -100.78 |
| 100007-40-7 | none | none | none | C31H42N4O7 | 582.695 | -0.42167 |
| 1000-50-6 | none | none | high | C6H15ClSi | 150.724 | -84.768 |
| 10002-30-9 | none | none | none | C12H9NOS | 215.275 | 0.083087 |
| 100-66-3 | high | none | high | C7H8O | 108.14 | -2.0846 |
| 10002-06-9 | none | none | none | C10H8N3ClS | 237.714 | 2.0874 |
| 100-56-1 | high | low | low | C6H5ClHg | 313.149 | -2.3575 |
| 1000304-40-4 | none | none | none | C11H17NO | 179.262 | 2.2651 |
| 100-87-8 | none | none | none | C7H8O3S | 172.204 | -10.732 |
| 10003-95-9 | none | none | none | C10H18N2O17P4 | 562.146 | -25.989 |
| 1000010-11-6 | none | none | none | C28H44N2O2 | 440.669 | -21.689 |
| 100011-01-6 | none | none | none | C9H18O2 | 158.24 | -2.3462 |
| 100022-13-7 | none | none | none | HCl.C20H21NO4 | 339.39 | 2.3133 |
| 10002-37-6 | none | none | none | C9H16N2O | 168.239 | -3.8085 |
| 100-53-8 | none | high | high | C7H8S | 124.207 | -6.3177 |
| 100-09-4 | none | none | none | C8H8O3 | 152.149 | -1.597 |
| 100028-43-1 | none | none | none | Br.C21H35N2 | 315.523 | -2.5218 |
| 100-01-6 | none | none | none | C6H6N2O2 | 138.126 | -7.2389 |
| 1000-91-5 | none | none | high | C5H14OSi | 118.251 | -35.679 |
| 100004-94-2 | none | none | none | C13H11NO2 | 213.235 | -1.5864 |
| 1000025-59-1 | none | none | none | C14H11O3Cl | 262.691 | -1.449 |
| 100-14-1 | high | high | low | C7H6NO2Cl | 171.583 | -7.5061 |
| 100033-59-8 | none | none | none | C8H16N2 | 140.229 | 0.9406 |
| 1000-78-8 | high | low | none | C11H24N2 | 184.326 | -10.254 |
| 1000-90-4 | none | none | none | Zn.C4H7OS2.C4H7OS2 | 135.231 | -2.7683 |
| 1000018-06-3 | none | none | none | C8H8N3Br | 226.077 | 0.34749 |
| 100-83-4 | high | none | low | C7H6O2 | 122.123 | -4.1407 |
| 100010-99-9 | none | none | none | C11H24O2 | 188.31 | -23.185 |
| 10003-67-5 | none | none | none | C33H62O6 | 554.849 | -22.973 |
| 1000171-05-0 | none | none | none | C27H37O3P | 440.562 | -24.592 |
| 1000068-24-5 | none | none | low | C13H15NO4BCl | 295.529 | -44.638 |
| 100009-88-9 | none | none | none | C18H45N7 | 359.604 | -4.1108 |
| 10000-20-1 | none | low | high | C12H32N2Si2 | 260.572 | -64.51 |
| 1000-00-6 | none | none | high | C10H26OSi2 | 218.487 | -62.76 |
| 1000339-54-7 | none | none | none | C9H7O2F3 | 204.147 | -11.176 |
| 100-75-4 | high | high | high | C5H10N2O | 114.147 | -0.86877 |
| 1000-41-5 | none | none | low | C10H18O | 154.252 | -9.05 |
| 100004-80-6 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 1000-43-7 | high | high | high | C8H18Cl2Si | 213.223 | -31.848 |
| 100003-81-4 | high | high | none | C8H7N2OClS | 214.676 | 1.4208 |
| 100-52-7 | high | high | high | C7H6O | 106.124 | -4.225 |
| 100004-81-7 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 1000284-53-6 | none | none | high | C18H36O2 | 284.482 | -15.583 |
| 1000018-59-6 | none | none | low | C10H15O2BrS | 279.197 | -14.078 |
2 Click to Load Molecule - 1-Propanesulfonic acid, 3,3'-((5-hydroxy-4-(3-(3-hydroxy-4-methoxyphenyl)-1-oxopropyl)-1,3-phenylene)bis(oxy))bis-, dipotassium salt
| spacefill | wire | ball&stick | Iso-vdw | Opaque | Dot Surface| Dot Surface| Mep | Translucent | Spin | Label On| Off |
|