Chemical : PUBCHEM_24181847
Casrn : 5468-61-1 |
MolName : PUBCHEM_24181847 |
MolecularFormula : K.C19H18O6S |
Smiles : CC(OC(C(CC1c2ccccc2)OS(O)(=O)=O)=C1c1ccccc1)=O.[K+] |
InChI : InChI=1S/C19H18O6S.K/c1-13(20)24-19-17(25-26(21,22)23)12-16(14-8-4-2-5-9-14)18(19)15-10-6-3-7-11-15;/h2-11,16-17H,12H2,1H3,(H,21,22,23);/q;+1 |
InChIK : GZZAZLSQJYEFAO-UHFFFAOYSA-N |
CanonicalSyTyLFy : baf363a0b8085e5c |
TotalMolweight : 413.51 |
Molweight : 374.412 |
MonoisotopicMass : 374.08241 |
CLogP : 1.9521 |
CLogS : -2.638 |
H Acceptors : 6 |
H Donors : 1 |
TotalSurfaceArea : 266.14 |
Relative PSA : 0.28075 |
PolarSurfaceArea : 98.28 |
Druglikeness : -1.5671 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : alkyl sulfonate/sulfate type |
Shape Index : 0.38462 |
Molecula Flexibility : 0.37803 |
Molecular Complexity : 0.86659 |
Fragments : 2 |
Non HAtoms : 26 |
NonCHAtoms : 7 |
Electronegative Atoms : 7 |
StereoCenters : 2 |
Rotatable Bond : 6 |
Rings Closures : 3 |
Small Rings : 3 |
Aromatic Rings : 2 |
Aromatic Atoms : 12 |
Sp3Atoms : 8 |
Symmetricatoms : 5 |
AcidicOxygens : 1 |
StereoCon : unknown chirality |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 1000018-56-3 | none | none | none | C7H4N3O2Br | 242.032 | -0.39052 |
| 1000-82-4 | low | high | high | C2H6N2O2 | 90.0816 | 0.41759 |
| 100001-06-7 | none | none | none | I.C20H28NO | 298.448 | -2.3411 |
| 1000068-65-4 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 1000120-98-8 | high | none | high | C230H305N67O122P19S19 | 7158.06 | -20.81 |
| 1000017-97-9 | none | none | none | C10H11N3O2 | 205.216 | -1.3937 |
| 100020-34-6 | none | none | none | C13H18S2 | 238.418 | -0.23079 |
| 1000339-24-1 | none | none | none | C7H4NOF | 137.113 | -7.3916 |
| 100004-79-3 | none | none | none | C13H11NO2 | 213.235 | -1.5864 |
| 1000171-05-0 | none | none | none | C27H37O3P | 440.562 | -24.592 |
| 100-91-4 | none | none | high | C17H25NO3 | 291.39 | 3.3475 |
| 100-99-2 | none | none | low | C12H27Al | 198.328 | -22.009 |
| 1000018-48-3 | none | none | none | C12H15NO4S | 269.32 | 1.5148 |
| 100033-28-1 | low | none | high | C6H9N7 | 179.186 | -2.3035 |
| 1000279-69-5 | none | none | none | C20H19N2O3ClS | 402.901 | 5.7907 |
| 100021-85-0 | none | high | high | H3O4P.C16H32O2.C2H8N2 | 256.428 | -25.216 |
| 100-23-2 | none | high | none | C8H10N2O2 | 166.179 | -5.0759 |
| 100-00-5 | none | none | none | C6H4NO2Cl | 157.556 | -7.4592 |
| 100-10-7 | none | high | high | C9H11NO | 149.192 | -1.8715 |
| 1000339-45-6 | none | none | high | C8H14O2F2 | 180.193 | -28.199 |
| 100004-94-2 | none | none | none | C13H11NO2 | 213.235 | -1.5864 |
| 1000-70-0 | none | low | high | C7H18N2Si2 | 186.406 | -43.673 |
| 100009-99-2 | low | high | none | C21H25NO4 | 355.433 | 2.9337 |
| 100-21-0 | high | none | high | C8H6O4 | 166.132 | -1.8442 |
| 1000-28-8 | none | none | none | C6H3OF11 | 300.067 | -44.343 |
| 1000-69-7 | high | none | low | C7H18SSn | 252.996 | -9.6969 |
| 100-34-5 | none | none | none | Cl.C6H5N2 | 105.12 | -4.365 |
| 1000-30-2 | none | none | high | C9H16O | 140.225 | -7.4662 |
| 1000018-39-2 | high | high | low | C13H20N2O2S | 268.38 | 1.9315 |
| 1000018-58-5 | none | none | none | C6H4NBr2Cl | 285.366 | -3.6 |
| 100-04-9 | none | high | none | Cl.C8H10N3 | 148.188 | -2.0275 |
| 100-65-2 | high | none | none | C6H7NO | 109.128 | -1.548 |
| 10-18-2004 | none | none | none | C6H8OS2 | 160.261 | -3.1913 |
| 1000018-49-4 | none | none | none | C14H19NO5S | 313.373 | 2.5797 |
| 100021-46-3 | none | none | none | C9H11NO2 | 165.191 | -3.1955 |
| 100031-76-3 | none | none | none | C30H44NO8P | 577.652 | -46.719 |
| 100-45-8 | none | none | high | C7H9N | 107.155 | -10.018 |
| 1000-23-3 | high | high | low | C4H6O4Cl2Sn | 307.704 | -8.6766 |
| 1000018-06-3 | none | none | none | C8H8N3Br | 226.077 | 0.34749 |
| 1000-68-6 | none | none | none | C3H9NO3S2 | 171.24 | -3.0843 |
| 100-57-2 | high | low | low | C6H6OHg | 294.703 | -2.3891 |
| 1000-77-7 | high | high | none | HCl.C6H15NO6S2 | 261.318 | 1.5333 |
| 100-94-7 | none | none | none | Cl.C16H20N | 226.342 | -1.9788 |
| 1000018-25-6 | none | none | none | C13H24N2O6S | 336.408 | -32.405 |
| 100-77-6 | none | none | none | C6H4N2Cl.Cl | 139.565 | -4.1248 |
| 1000018-51-8 | none | none | none | C10H10N2O2S2 | 254.333 | 1.3137 |
| 100010-02-4 | none | none | none | C14H23NO | 221.343 | -6.1109 |
| 100-13-0 | none | none | low | C8H7NO2 | 149.149 | -10.212 |
| 1000018-21-2 | none | none | none | C17H25N3O6S | 399.467 | -41.344 |
| 100027-33-6 | none | none | none | I.C21H27N2O | 323.458 | 3.6949 |
| 100008-89-7 | none | none | none | C11H10N4O3 | 246.225 | -1.8465 |
| 100-01-6 | none | none | none | C6H6N2O2 | 138.126 | -7.2389 |
| 1000-22-2 | low | high | low | C6H14O2FPS | 200.213 | -11.052 |
| 1000068-24-5 | none | none | low | C13H15NO4BCl | 295.529 | -44.638 |
| 100007-54-3 | none | none | none | C28H30O13 | 574.533 | -1.9839 |
| 1000160-97-3 | none | none | none | C24H28N2O3.C11H8O3 | 392.497 | 1.9926 |
| 100008-90-0 | none | none | none | C12H11N3O3 | 245.237 | -1.9187 |
| 1000-67-5 | none | none | high | C4H9O4S.Na | 153.177 | -10.412 |
| 100-64-1 | high | high | none | C6H11NO | 113.159 | -6.4182 |
| 100-81-2 | none | none | none | C8H11N | 121.182 | -2.1005 |