Chemical : Sulfuric acid, monobutyl ester, sodium salt
Casrn : 1000-67-5 |
MolName : Sulfuric acid, monobutyl ester, sodium salt |
MolecularFormula : C4H9O4S.Na |
Smiles : CCCCOS([O-])(=O)=O.[Na+] |
InChI : InChI=1S/C4H10O4S.Na/c1-2-3-4-8-9(5,6)7;/h2-4H2,1H3,(H,5,6,7);/q;+1/p-1 |
InChIK : NGDIAZZSCVVCEW-UHFFFAOYSA-M |
CanonicalSyTyLFy : 82e394d53749ecab |
TotalMolweight : 176.167 |
Molweight : 153.177 |
MonoisotopicMass : 153.022155 |
CLogP : -1.9031 |
CLogS : 0.129 |
H Acceptors : 4 |
TotalSurfaceArea : 113.15 |
Relative PSA : 0.46717 |
PolarSurfaceArea : 74.81 |
Druglikeness : -10.412 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : high |
Nasty Functions : alkyl sulfonate/sulfate type |
Shape Index : 0.77778 |
Molecula Flexibility : 0.65521 |
Molecular Complexity : 0.54931 |
Fragments : 2 |
Non HAtoms : 9 |
NonCHAtoms : 5 |
Electronegative Atoms : 5 |
Rotatable Bond : 4 |
Sp3Atoms : 7 |
Symmetricatoms : 1 |
AcidicOxygens : 1 |
StereoCon : |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100-14-1 | high | high | low | C7H6NO2Cl | 171.583 | -7.5061 |
| 100027-27-8 | none | none | none | CH3I.C20H24N2 | 292.425 | 3.4994 |
| 1000198-80-0 | none | none | none | C11H14NF | 179.237 | -0.04876 |
| 1000017-94-6 | none | none | none | C8H5N2O2Cl | 196.593 | 2.9136 |
| 100-21-0 | high | none | high | C8H6O4 | 166.132 | -1.8442 |
| 1000339-36-5 | none | none | none | C16H19NO3S | 305.397 | -3.4866 |
| 10003-67-5 | none | none | none | C33H62O6 | 554.849 | -22.973 |
| 100-76-5 | none | none | high | C7H13N | 111.187 | 3.5517 |
| 1000-87-9 | none | none | none | C7H12 | 96.1723 | -2.6557 |
| 100004-78-2 | none | none | none | C16H11NO2 | 249.268 | -1.5746 |
| 100003-81-4 | high | high | none | C8H7N2OClS | 214.676 | 1.4208 |
| 100021-05-4 | none | none | none | C21H28O2 | 312.451 | 0.95307 |
| 100-89-0 | none | none | low | C18H36O6B2 | 370.1 | -16.157 |
| 100021-46-3 | none | none | none | C9H11NO2 | 165.191 | -3.1955 |
| 100031-98-9 | none | none | high | C12H29O4F3Si4 | 406.696 | -100.78 |
| 100-07-2 | high | high | low | C8H7O2Cl | 170.595 | -10.49 |
| 100009-01-6 | none | none | none | C15H13N3O3 | 283.286 | -2.3895 |
| 100-33-4 | none | none | none | C19H24N4O2 | 340.426 | -7.2784 |
| 1000018-10-9 | none | none | none | C7H8N2OBr2 | 295.962 | -5.2121 |
| 100010-21-7 | none | none | none | C14H21NO | 219.327 | -4.2999 |
| 1000018-24-5 | none | none | none | C12H18N4O3 | 266.3 | -0.33651 |
| 100020-95-9 | high | none | low | C12H17OCl | 212.719 | -11.962 |
| 100021-81-6 | none | none | none | H3O4P.C20H42N2O | 326.566 | -22.282 |
| 1000339-29-6 | none | none | none | C14H15N2OBr | 307.19 | -5.8756 |
| 1000339-25-2 | none | none | none | C14H8N2OBrF | 319.133 | -1.9975 |
| 100-66-3 | high | none | high | C7H8O | 108.14 | -2.0846 |
| 1000025-92-2 | none | none | none | C20H16N2O2 | 316.359 | -6.3825 |
| 100016-58-8 | none | high | none | C19H19NO5 | 341.362 | 1.8385 |
| 1000018-40-5 | low | high | none | C11H16N2O2S | 240.326 | 1.4856 |
| 1000-56-2 | none | none | none | C3H7O4S.Na | 139.151 | -6.9141 |
| 10-18-2004 | none | none | none | C6H8OS2 | 160.261 | -3.1913 |
| 100005-12-7 | none | none | low | C11H10NCl | 191.66 | 2.2675 |
| 100020-34-6 | none | none | none | C13H18S2 | 238.418 | -0.23079 |
| 100004-94-2 | none | none | none | C13H11NO2 | 213.235 | -1.5864 |
| 1000303-67-2 | none | none | none | C6H8N2O | 124.143 | 2.717 |
| 100-97-0 | high | high | high | C6H12N4 | 140.189 | 1.5849 |
| 1000339-32-1 | none | none | none | C11H14NF | 179.237 | 0.6275 |
| 100-83-4 | high | none | low | C7H6O2 | 122.123 | -4.1407 |
| 1000018-70-1 | none | none | none | C15H18N2O6 | 322.316 | -6.5762 |
| 100-10-7 | none | high | high | C9H11NO | 149.192 | -1.8715 |
| 100-93-6 | high | high | high | C19H18N2O2S | 338.43 | -12.848 |
| 1000269-67-9 | none | none | none | C13H22N4 | 234.346 | 0.99367 |
| 1000339-33-2 | none | none | none | C10H11NClF | 199.655 | 0.76 |
| 100-34-5 | none | none | none | Cl.C6H5N2 | 105.12 | -4.365 |
| 1000018-51-8 | none | none | none | C10H10N2O2S2 | 254.333 | 1.3137 |
| 1000-69-7 | high | none | low | C7H18SSn | 252.996 | -9.6969 |
| 100021-47-4 | none | none | none | C13H17N5O6 | 339.307 | -2.7249 |
| 1000-40-4 | high | none | low | C10H24S2Sn | 327.143 | -7.0269 |
| 1000017-98-0 | none | none | none | C8H4N2O2BrCl | 275.489 | -2.5326 |
| 1000-91-5 | none | none | high | C5H14OSi | 118.251 | -35.679 |
| 1000269-66-8 | none | none | none | C12H20N4 | 220.319 | 0.5423 |
| 100-62-9 | low | none | none | C7H7N | 105.14 | -1.1924 |
| 1000339-31-0 | none | none | high | C12H16NCl | 209.719 | 0.65299 |
| 1000-83-5 | low | high | high | C2H6N2OS | 106.149 | -2.264 |
| 100-15-2 | none | high | none | C7H8N2O2 | 152.153 | -5.7806 |
| 100-79-8 | none | low | none | C6H12O3 | 132.158 | -9.8672 |
| 1000296-71-8 | none | none | high | C19H27NO8S3 | 493.62 | -2.9952 |
| 100004-92-0 | none | none | none | C16H11NO2 | 249.268 | -1.5746 |
| 100018-96-0 | high | high | none | C20H39O2I | 438.428 | -31.232 |
| 1000269-68-0 | none | none | none | C14H24N4 | 248.373 | 0.99367 |