Chemical : Benzenesulfonic acid, 4-dodecyl-, potassium salt
Casrn : 14564-74-0 |
MolName : Benzenesulfonic acid, 4-dodecyl-, potassium salt |
MolecularFormula : K.C18H29O3S |
Smiles : CCCCCCCCCCCCc(cc1)ccc1S([O-])(=O)=O.[K+] |
InChI : InChI=1S/C18H30O3S.K/c1-2-3-4-5-6-7-8-9-10-11-12-17-13-15-18(16-14-17)22(19,20)21;/h13-16H,2-12H2,1H3,(H,19,20,21);/q;+1/p-1 |
InChIK : CVZUNXUUYQKGKS-UHFFFAOYSA-M |
CanonicalSyTyLFy : 25be66feae147d1 |
TotalMolweight : 364.589 |
Molweight : 325.491 |
MonoisotopicMass : 325.18374 |
CLogP : 3.4862 |
CLogS : -3.425 |
H Acceptors : 3 |
TotalSurfaceArea : 272.99 |
Relative PSA : 0.157 |
PolarSurfaceArea : 65.58 |
Druglikeness : -27.052 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : |
Shape Index : 0.81818 |
Molecula Flexibility : 0.56822 |
Molecular Complexity : 0.59188 |
Fragments : 2 |
Non HAtoms : 22 |
NonCHAtoms : 4 |
Electronegative Atoms : 4 |
Rotatable Bond : 12 |
Rings Closures : 1 |
Small Rings : 1 |
Aromatic Rings : 1 |
Aromatic Atoms : 6 |
Sp3Atoms : 14 |
Symmetricatoms : 3 |
AcidicOxygens : 1 |
StereoCon : |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100021-81-6 | none | none | none | H3O4P.C20H42N2O | 326.566 | -22.282 |
| 100-05-0 | none | none | none | Cl.C6H4N3O2 | 150.117 | -9.1371 |
| 1000068-65-4 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 100020-94-8 | high | none | low | C12H17OCl | 212.719 | -11.962 |
| 100020-34-6 | none | none | none | C13H18S2 | 238.418 | -0.23079 |
| 100-56-1 | high | low | low | C6H5ClHg | 313.149 | -2.3575 |
| 100-11-8 | low | high | none | C7H6NO2Br | 216.034 | -13.162 |
| 100021-47-4 | none | none | none | C13H17N5O6 | 339.307 | -2.7249 |
| 100-53-8 | none | high | high | C7H8S | 124.207 | -6.3177 |
| 100-69-6 | none | none | none | C7H7N | 105.14 | -4.4598 |
| 100019-40-7 | none | none | none | C14H15NO3 | 245.277 | -1.947 |
| 1000339-55-8 | none | none | none | C9H7O2F3 | 204.147 | -12.197 |
| 100-25-4 | none | none | none | C6H4N2O4 | 168.108 | -7.74 |
| 100-83-4 | high | none | low | C7H6O2 | 122.123 | -4.1407 |
| 100-96-9 | high | none | none | C7H10N2O | 138.169 | -1.7412 |
| 100031-76-3 | none | none | none | C30H44NO8P | 577.652 | -46.719 |
| 100-92-5 | none | none | none | C11H17N | 163.263 | 1.1672 |
| 10001-46-4 | none | none | none | C9H11N3O3 | 209.204 | 1.9565 |
| 100031-92-3 | none | none | high | C10H30OSi4 | 278.691 | -53.619 |
| 1000171-05-0 | none | none | none | C27H37O3P | 440.562 | -24.592 |
| 1000335-27-2 | none | none | none | C10H15N4OCl | 242.709 | 0.81574 |
| 1000017-93-5 | none | none | none | C8H5N2O2Cl | 196.593 | 2.9136 |
| 100023-32-3 | high | high | none | CH3O4S.C20H19N2O | 303.384 | 0.7545 |
| 1000017-92-4 | none | none | none | C6H4NBr2Cl | 285.366 | -3.6 |
| 1000-83-5 | low | high | high | C2H6N2OS | 106.149 | -2.264 |
| 1000-78-8 | high | low | none | C11H24N2 | 184.326 | -10.254 |
| 10-00-4 | none | none | none | C28H34O8 | 498.57 | -4.8409 |
| 100-44-7 | high | high | none | C7H7Cl | 126.586 | -2.365 |
| 100-90-3 | none | none | none | C14H16N4O3S | 320.372 | 4.7301 |
| 1000018-22-3 | none | none | none | C16H22N3O4Br | 400.272 | -33.051 |
| 1000018-21-2 | none | none | none | C17H25N3O6S | 399.467 | -41.344 |
| 1000018-49-4 | none | none | none | C14H19NO5S | 313.373 | 2.5797 |
| 1000018-39-2 | high | high | low | C13H20N2O2S | 268.38 | 1.9315 |
| 1000339-34-3 | none | none | none | C11H12N3OBr | 282.14 | -5.9074 |
| 1000010-11-6 | none | none | none | C28H44N2O2 | 440.669 | -21.689 |
| 100016-73-7 | high | high | high | C6H5OCl.C10H16O.CH2O | 152.236 | -3.7075 |
| 100004-92-0 | none | none | none | C16H11NO2 | 249.268 | -1.5746 |
| 100-46-9 | none | none | none | C7H9N | 107.155 | -2.0712 |
| 1000303-67-2 | none | none | none | C6H8N2O | 124.143 | 2.717 |
| 1000-69-7 | high | none | low | C7H18SSn | 252.996 | -9.6969 |
| 100-32-3 | none | none | none | C12H8N2O4S2 | 308.338 | -7.3436 |
| 100-49-2 | none | none | none | C7H14O | 114.187 | -9.3679 |
| 100-85-6 | none | none | none | HO.C10H16N | 150.244 | -2.6575 |
| 1000017-94-6 | none | none | none | C8H5N2O2Cl | 196.593 | 2.9136 |
| 100-13-0 | none | none | low | C8H7NO2 | 149.149 | -10.212 |
| 1000166-63-1 | none | high | none | C20H23N8O2Br | 487.361 | -0.90793 |
| 1000289-40-6 | none | none | none | C7H4N2Br2S | 307.997 | -2.2608 |
| 1000339-26-3 | none | none | none | C14H7N2OBrCl2 | 370.033 | -0.59356 |
| 1000-56-2 | none | none | none | C3H7O4S.Na | 139.151 | -6.9141 |
| 100004-78-2 | none | none | none | C16H11NO2 | 249.268 | -1.5746 |
| 100-71-0 | none | none | none | C7H9N | 107.155 | -2.2725 |
| 1000068-42-7 | none | none | none | C10H11NO3BrFS | 324.169 | -2.2263 |
| 100-33-4 | none | none | none | C19H24N4O2 | 340.426 | -7.2784 |
| 100-15-2 | none | high | none | C7H8N2O2 | 152.153 | -5.7806 |
| 100-29-8 | none | none | none | C8H9NO3 | 167.163 | -8.928 |
| 10001-13-5 | none | none | high | C12H22N2O | 210.32 | 3.9217 |
| 100-40-3 | none | none | high | C8H12 | 108.183 | -9.1684 |
| 100021-05-4 | none | none | none | C21H28O2 | 312.451 | 0.95307 |
| 100008-84-2 | none | none | none | C22H14N2O2 | 338.365 | 3.1859 |
| 100010-00-2 | none | none | none | C20H23NO5 | 357.405 | -3.7157 |