Chemical : Potassium 2,3-dimethylnaphthalene-1-sulfonate
Casrn : 85409-98-9 |
MolName : Potassium 2,3-dimethylnaphthalene-1-sulfonate |
MolecularFormula : K.C12H11O3S |
Smiles : Cc1cc2ccccc2c(S([O-])(=O)=O)c1C.[K+] |
InChI : InChI=1S/C12H12O3S.K/c1-8-7-10-5-3-4-6-11(10)12(9(8)2)16(13,14)15;/h3-7H,1-2H3,(H,13,14,15);/q;+1/p-1 |
InChIK : FXLIRIZRZOEABT-UHFFFAOYSA-M |
CanonicalSyTyLFy : a2832b8b7f76b7cb |
TotalMolweight : 274.38 |
Molweight : 235.282 |
MonoisotopicMass : 235.04289 |
CLogP : 0.0649 |
CLogS : -2.516 |
H Acceptors : 3 |
TotalSurfaceArea : 168.49 |
Relative PSA : 0.25438 |
PolarSurfaceArea : 65.58 |
Druglikeness : -8.4351 |
Mutagenic : low |
Tumorigenic : high |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : |
Shape Index : 0.4375 |
Molecula Flexibility : 0.29456 |
Molecular Complexity : 0.78706 |
Fragments : 2 |
Non HAtoms : 16 |
NonCHAtoms : 4 |
Electronegative Atoms : 4 |
Rotatable Bond : 1 |
Rings Closures : 2 |
Small Rings : 2 |
Aromatic Rings : 2 |
Aromatic Atoms : 10 |
Sp3Atoms : 4 |
Symmetricatoms : 1 |
AcidicOxygens : 1 |
StereoCon : |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100-41-4 | high | high | high | C8H10 | 106.167 | -2.68 |
| 100-02-7 | none | none | none | C6H5NO3 | 139.11 | -7.5665 |
| 10001-08-8 | none | none | high | C11H22N2O | 198.309 | -3.1037 |
| 1000018-26-7 | none | none | none | C16H23NO3 | 277.363 | -15.052 |
| 100-74-3 | high | none | high | C6H13NO | 115.175 | 3.7593 |
| 1000171-05-0 | none | none | none | C27H37O3P | 440.562 | -24.592 |
| 100-33-4 | none | none | none | C19H24N4O2 | 340.426 | -7.2784 |
| 1000339-31-0 | none | none | high | C12H16NCl | 209.719 | 0.65299 |
| 1000017-92-4 | none | none | none | C6H4NBr2Cl | 285.366 | -3.6 |
| 10001-51-1 | none | none | none | C9H18N2O | 170.255 | 5.9677 |
| 1000-84-6 | none | none | high | C4H9NO | 87.1215 | -6.3779 |
| 1000269-65-7 | none | none | none | C12H19N3 | 205.304 | 0.25629 |
| 100-55-0 | none | none | none | C6H7NO | 109.128 | -1.9045 |
| 100023-32-3 | high | high | none | CH3O4S.C20H19N2O | 303.384 | 0.7545 |
| 1000339-27-4 | none | none | none | C14H8N3O3Br | 346.14 | -5.8142 |
| 100016-73-7 | high | high | high | C6H5OCl.C10H16O.CH2O | 152.236 | -3.7075 |
| 1000018-25-6 | none | none | none | C13H24N2O6S | 336.408 | -32.405 |
| 1000-69-7 | high | none | low | C7H18SSn | 252.996 | -9.6969 |
| 1000269-71-5 | none | none | high | C12H18N2O2 | 222.287 | -10.925 |
| 100-65-2 | high | none | none | C6H7NO | 109.128 | -1.548 |
| 1000-43-7 | high | high | high | C8H18Cl2Si | 213.223 | -31.848 |
| 1000339-13-8 | low | none | low | C7H10NO4ClS | 239.678 | -21.883 |
| 100-14-1 | high | high | low | C7H6NO2Cl | 171.583 | -7.5061 |
| 100011-00-5 | none | none | none | C15H24O2 | 236.354 | -18.044 |
| 100-05-0 | none | none | none | Cl.C6H4N3O2 | 150.117 | -9.1371 |
| 1000017-94-6 | none | none | none | C8H5N2O2Cl | 196.593 | 2.9136 |
| 100-71-0 | none | none | none | C7H9N | 107.155 | -2.2725 |
| 1000296-71-8 | none | none | high | C19H27NO8S3 | 493.62 | -2.9952 |
| 1000198-76-4 | none | none | none | C11H12NF3 | 215.217 | -5.8988 |
| 100028-43-1 | none | none | none | Br.C21H35N2 | 315.523 | -2.5218 |
| 100-28-7 | high | low | low | C7H4N2O3 | 164.12 | -21.552 |
| 100009-01-6 | none | none | none | C15H13N3O3 | 283.286 | -2.3895 |
| 100-77-6 | none | none | none | C6H4N2Cl.Cl | 139.565 | -4.1248 |
| 100-92-5 | none | none | none | C11H17N | 163.263 | 1.1672 |
| 10001-43-1 | none | none | none | C15H18N6O2 | 314.348 | 4.1828 |
| 100-19-6 | none | none | none | C8H7NO3 | 165.148 | -7.0365 |
| 100004-94-2 | none | none | none | C13H11NO2 | 213.235 | -1.5864 |
| 100-82-3 | none | none | none | C7H8NF | 125.146 | -3.4112 |
| 1000018-71-2 | none | none | high | C14H19N3O4 | 293.322 | -2.5213 |
| 100-38-9 | none | none | high | C6H15NS | 133.258 | 0.17671 |
| 100017-22-9 | high | high | high | C5H8O2 | 100.117 | -8.1063 |
| 10-35-5 | none | none | none | C4H6O2BrF | 184.992 | -23.473 |
| 10002-37-6 | none | none | none | C9H16N2O | 168.239 | -3.8085 |
| 10003-95-9 | none | none | none | C10H18N2O17P4 | 562.146 | -25.989 |
| 1000339-54-7 | none | none | none | C9H7O2F3 | 204.147 | -11.176 |
| 100010-00-2 | none | none | none | C20H23NO5 | 357.405 | -3.7157 |
| 100032-79-9 | none | high | none | C6H6N3O2Br.HCl | 232.037 | -11.653 |
| 100-70-9 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 100027-33-6 | none | none | none | I.C21H27N2O | 323.458 | 3.6949 |
| 1000339-51-4 | none | none | none | C7H4NO4F | 185.11 | -8.2861 |
| 1000339-22-9 | none | none | none | C8H5NO4F2 | 217.127 | -8.0943 |
| 017257-81-7 | none | none | none | C6H10O2 | 114.143 | 0.9106 |
| 100010-02-4 | none | none | none | C14H23NO | 221.343 | -6.1109 |
| 10000-20-1 | none | low | high | C12H32N2Si2 | 260.572 | -64.51 |
| 100013-07-8 | none | none | none | C18H32B.Li | 259.263 | -11.013 |
| 1000269-68-0 | none | none | none | C14H24N4 | 248.373 | 0.99367 |
| 100-89-0 | none | none | low | C18H36O6B2 | 370.1 | -16.157 |
| 1000017-98-0 | none | none | none | C8H4N2O2BrCl | 275.489 | -2.5326 |
| 1000289-40-6 | none | none | none | C7H4N2Br2S | 307.997 | -2.2608 |
| 1000-30-2 | none | none | high | C9H16O | 140.225 | -7.4662 |