Chemical : Sulfuric acid, monopropyl ester, sodium salt
Casrn : 1000-56-2 |
MolName : Sulfuric acid, monopropyl ester, sodium salt |
MolecularFormula : C3H7O4S.Na |
Smiles : CCCOS([O-])(=O)=O.[Na+] |
InChI : InChI=1S/C3H8O4S.Na/c1-2-3-7-8(4,5)6;/h2-3H2,1H3,(H,4,5,6);/q;+1/p-1 |
InChIK : CEHCOJSZSZWUIG-UHFFFAOYSA-M |
CanonicalSyTyLFy : ba2dc721ccc7569d |
TotalMolweight : 162.141 |
Molweight : 139.151 |
MonoisotopicMass : 139.006505 |
CLogP : -2.3575 |
CLogS : 0.399 |
H Acceptors : 4 |
TotalSurfaceArea : 99.39 |
Relative PSA : 0.53184 |
PolarSurfaceArea : 74.81 |
Druglikeness : -6.9141 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : alkyl sulfonate/sulfate type |
Shape Index : 0.75 |
Molecula Flexibility : 0.67371 |
Molecular Complexity : 0.73241 |
Fragments : 2 |
Non HAtoms : 8 |
NonCHAtoms : 5 |
Electronegative Atoms : 5 |
Rotatable Bond : 3 |
Sp3Atoms : 6 |
Symmetricatoms : 1 |
AcidicOxygens : 1 |
StereoCon : |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 10-31-2001 | none | none | none | C21H28NO6P | 421.428 | -10.542 |
| 1000018-52-9 | none | none | none | C11H12N2O2S2 | 268.36 | 1.3179 |
| 1000-28-8 | none | none | none | C6H3OF11 | 300.067 | -44.343 |
| 1000160-75-7 | none | none | low | C14H17O2BS | 260.164 | -20.35 |
| 100-15-2 | none | high | none | C7H8N2O2 | 152.153 | -5.7806 |
| 10002-30-9 | none | none | none | C12H9NOS | 215.275 | 0.083087 |
| 1000339-33-2 | none | none | none | C10H11NClF | 199.655 | 0.76 |
| 1000-36-8 | none | none | none | C11H25O3P | 236.29 | -27.011 |
| 100021-46-3 | none | none | none | C9H11NO2 | 165.191 | -3.1955 |
| 100032-79-9 | none | high | none | C6H6N3O2Br.HCl | 232.037 | -11.653 |
| 100033-12-3 | none | none | none | C11H10N3O2Br | 296.123 | -13.354 |
| 100-99-2 | none | none | low | C12H27Al | 198.328 | -22.009 |
| 100004-54-4 | none | high | none | C4H8Te | 183.708 | -3.9699 |
| 10000-42-7 | high | high | low | C20H18N4O3 | 362.388 | -5.7793 |
| 10001-46-4 | none | none | none | C9H11N3O3 | 209.204 | 1.9565 |
| 100023-32-3 | high | high | none | CH3O4S.C20H19N2O | 303.384 | 0.7545 |
| 1000269-68-0 | none | none | none | C14H24N4 | 248.373 | 0.99367 |
| 1000025-93-3 | none | none | none | C20H17NO4 | 335.358 | -1.6731 |
| 100-92-5 | none | none | none | C11H17N | 163.263 | 1.1672 |
| 100005-01-4 | none | none | high | C8H21BrSSi2 | 285.397 | -52.815 |
| 100021-84-9 | high | high | high | H3O4P.C18H36O2.C2H8N2 | 284.482 | -25.216 |
| 100-71-0 | none | none | none | C7H9N | 107.155 | -2.2725 |
| 100-18-5 | none | none | none | C12H18 | 162.275 | -2.5088 |
| 100-51-6 | high | high | high | C7H8O | 108.14 | -2.2456 |
| 100033-28-1 | low | none | high | C6H9N7 | 179.186 | -2.3035 |
| 10001-43-1 | none | none | none | C15H18N6O2 | 314.348 | 4.1828 |
| 100-44-7 | high | high | none | C7H7Cl | 126.586 | -2.365 |
| 10001-08-8 | none | none | high | C11H22N2O | 198.309 | -3.1037 |
| 100008-89-7 | none | none | none | C11H10N4O3 | 246.225 | -1.8465 |
| 100019-64-5 | none | none | none | C9H10N2O7FP | 308.157 | -34.083 |
| 1000-84-6 | none | none | high | C4H9NO | 87.1215 | -6.3779 |
| 100-27-6 | low | none | none | C8H9NO3 | 167.163 | -9.2735 |
| 1000-22-2 | low | high | low | C6H14O2FPS | 200.213 | -11.052 |
| 100-01-6 | none | none | none | C6H6N2O2 | 138.126 | -7.2389 |
| 1000018-23-4 | none | none | none | C12H17N3O3 | 251.285 | 2.8124 |
| 100003-81-4 | high | high | none | C8H7N2OClS | 214.676 | 1.4208 |
| 100-82-3 | none | none | none | C7H8NF | 125.146 | -3.4112 |
| 1000018-22-3 | none | none | none | C16H22N3O4Br | 400.272 | -33.051 |
| 100-34-5 | none | none | none | Cl.C6H5N2 | 105.12 | -4.365 |
| 100010-00-2 | none | none | none | C20H23NO5 | 357.405 | -3.7157 |
| 100004-81-7 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 100-67-4 | none | none | none | K.C6H5O | 93.1047 | -2.2548 |
| 100-85-6 | none | none | none | HO.C10H16N | 150.244 | -2.6575 |
| 1000017-97-9 | none | none | none | C10H11N3O2 | 205.216 | -1.3937 |
| 1000339-31-0 | none | none | high | C12H16NCl | 209.719 | 0.65299 |
| 100-46-9 | none | none | none | C7H9N | 107.155 | -2.0712 |
| 1000339-54-7 | none | none | none | C9H7O2F3 | 204.147 | -11.176 |
| 1000018-50-7 | none | none | none | C13H16N2O4 | 264.28 | -7.3568 |
| 100-16-3 | low | high | none | C6H7N3O2 | 153.141 | -9.8627 |
| 1000018-24-5 | none | none | none | C12H18N4O3 | 266.3 | -0.33651 |
| 100-26-5 | none | none | none | C7H5NO4 | 167.12 | -1.5746 |
| 1000304-40-4 | none | none | none | C11H17NO | 179.262 | 2.2651 |
| 1000017-94-6 | none | none | none | C8H5N2O2Cl | 196.593 | 2.9136 |
| 100-38-9 | none | none | high | C6H15NS | 133.258 | 0.17671 |
| 100021-47-4 | none | none | none | C13H17N5O6 | 339.307 | -2.7249 |
| 100010-99-9 | none | none | none | C11H24O2 | 188.31 | -23.185 |
| 1000018-10-9 | none | none | none | C7H8N2OBr2 | 295.962 | -5.2121 |
| 1000017-98-0 | none | none | none | C8H4N2O2BrCl | 275.489 | -2.5326 |
| 1000068-25-6 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 100021-85-0 | none | high | high | H3O4P.C16H32O2.C2H8N2 | 256.428 | -25.216 |