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 |
|---|---|---|---|---|---|---|
| 100-01-6 | none | none | none | C6H6N2O2 | 138.126 | -7.2389 |
| 100009-23-2 | none | none | high | C17H22 | 226.362 | -9.7346 |
| 100-76-5 | none | none | high | C7H13N | 111.187 | 3.5517 |
| 1000017-92-4 | none | none | none | C6H4NBr2Cl | 285.366 | -3.6 |
| 1000-56-2 | none | none | none | C3H7O4S.Na | 139.151 | -6.9141 |
| 1000-91-5 | none | none | high | C5H14OSi | 118.251 | -35.679 |
| 017257-81-7 | none | none | none | C6H10O2 | 114.143 | 0.9106 |
| 1000160-97-3 | none | none | none | C24H28N2O3.C11H8O3 | 392.497 | 1.9926 |
| 1000-70-0 | none | low | high | C7H18N2Si2 | 186.406 | -43.673 |
| 100-05-0 | none | none | none | Cl.C6H4N3O2 | 150.117 | -9.1371 |
| 1000-83-5 | low | high | high | C2H6N2OS | 106.149 | -2.264 |
| 100-20-9 | high | none | low | C8H4O2Cl2 | 203.024 | -10.706 |
| 100-07-2 | high | high | low | C8H7O2Cl | 170.595 | -10.49 |
| 100002-29-7 | none | none | none | C12H18N2O3 | 238.286 | 2.8956 |
| 1000339-27-4 | none | none | none | C14H8N3O3Br | 346.14 | -5.8142 |
| 1000-63-1 | none | none | high | C8H18O | 130.23 | -19.78 |
| 1000171-05-0 | none | none | none | C27H37O3P | 440.562 | -24.592 |
| 100021-81-6 | none | none | none | H3O4P.C20H42N2O | 326.566 | -22.282 |
| 100-79-8 | none | low | none | C6H12O3 | 132.158 | -9.8672 |
| 100-96-9 | high | none | none | C7H10N2O | 138.169 | -1.7412 |
| 100-83-4 | high | none | low | C7H6O2 | 122.123 | -4.1407 |
| 1000339-22-9 | none | none | none | C8H5NO4F2 | 217.127 | -8.0943 |
| 1000269-67-9 | none | none | none | C13H22N4 | 234.346 | 0.99367 |
| 1000339-28-5 | none | none | none | C14H8N2OBrCl | 335.588 | -0.59356 |
| 10-31-2001 | none | none | none | C21H28NO6P | 421.428 | -10.542 |
| 1000339-51-4 | none | none | none | C7H4NO4F | 185.11 | -8.2861 |
| 100-66-3 | high | none | high | C7H8O | 108.14 | -2.0846 |
| 1000010-11-6 | none | none | none | C28H44N2O2 | 440.669 | -21.689 |
| 10003-42-6 | none | none | none | C11H11NO4 | 221.211 | -4.7046 |
| 100027-33-6 | none | none | none | I.C21H27N2O | 323.458 | 3.6949 |
| 100-50-5 | none | none | high | C7H10O | 110.155 | -9.6048 |
| 1000018-24-5 | none | none | none | C12H18N4O3 | 266.3 | -0.33651 |
| 1000-00-6 | none | none | high | C10H26OSi2 | 218.487 | -62.76 |
| 100-22-1 | high | high | none | C10H16N2 | 164.251 | 0.40939 |
| 100007-67-8 | high | none | low | C5H7OClF2 | 156.559 | -12.702 |
| 100-11-8 | low | high | none | C7H6NO2Br | 216.034 | -13.162 |
| 100032-79-9 | none | high | none | C6H6N3O2Br.HCl | 232.037 | -11.653 |
| 1000018-56-3 | none | none | none | C7H4N3O2Br | 242.032 | -0.39052 |
| 100-99-2 | none | none | low | C12H27Al | 198.328 | -22.009 |
| 1000303-67-2 | none | none | none | C6H8N2O | 124.143 | 2.717 |
| 100-45-8 | none | none | high | C7H9N | 107.155 | -10.018 |
| 100009-99-2 | low | high | none | C21H25NO4 | 355.433 | 2.9337 |
| 100013-07-8 | none | none | none | C18H32B.Li | 259.263 | -11.013 |
| 100020-95-9 | high | none | low | C12H17OCl | 212.719 | -11.962 |
| 100033-12-3 | none | none | none | C11H10N3O2Br | 296.123 | -13.354 |
| 100-95-8 | none | none | none | Cl.C23H41N2O | 361.592 | -17.647 |
| 100-02-7 | none | none | none | C6H5NO3 | 139.11 | -7.5665 |
| 100-71-0 | none | none | none | C7H9N | 107.155 | -2.2725 |
| 100031-98-9 | none | none | high | C12H29O4F3Si4 | 406.696 | -100.78 |
| 100004-79-3 | none | none | none | C13H11NO2 | 213.235 | -1.5864 |
| 10001-52-2 | high | high | none | C11H10N6O3S | 306.305 | 6.7202 |
| 10003-67-5 | none | none | none | C33H62O6 | 554.849 | -22.973 |
| 1000-82-4 | low | high | high | C2H6N2O2 | 90.0816 | 0.41759 |
| 1000018-22-3 | none | none | none | C16H22N3O4Br | 400.272 | -33.051 |
| 10000-20-1 | none | low | high | C12H32N2Si2 | 260.572 | -64.51 |
| 1000-05-1 | none | none | high | C8H26O3Si4 | 282.635 | -83.299 |
| 1000025-92-2 | none | none | none | C20H16N2O2 | 316.359 | -6.3825 |
| 1000-50-6 | none | none | high | C6H15ClSi | 150.724 | -84.768 |
| 10002-97-8 | none | none | none | C18H30O2 | 278.434 | 0.24997 |
| 100-77-6 | none | none | none | C6H4N2Cl.Cl | 139.565 | -4.1248 |