Chemical : (12-Sulfanyldodecyl)phosphonic acid
Casrn : 159239-33-5 |
MolName : (12-Sulfanyldodecyl)phosphonic acid |
MolecularFormula : C12H27O3PS |
Smiles : OP(CCCCCCCCCCCCS)(O)=O |
InChI : InChI=1S/C12H27O3PS/c13-16(14,15)11-9-7-5-3-1-2-4-6-8-10-12-17/h17H,1-12H2,(H2,13,14,15) |
InChIK : PVIUMTORLYKRJT-UHFFFAOYSA-N |
CanonicalSyTyLFy : 461aedb0b94c3e08 |
TotalMolweight : 282.383 |
Molweight : 282.383 |
MonoisotopicMass : 282.141852 |
CLogP : 1.5984 |
CLogS : -3.186 |
H Acceptors : 3 |
H Donors : 2 |
TotalSurfaceArea : 230.95 |
Relative PSA : 0.28504 |
PolarSurfaceArea : 106.14 |
Druglikeness : -29.79 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : |
Shape Index : 0.88235 |
Molecula Flexibility : 0.53238 |
Molecular Complexity : 0.35499 |
Fragments : 1 |
Non HAtoms : 17 |
NonCHAtoms : 5 |
Electronegative Atoms : 5 |
Rotatable Bond : 12 |
Sp3Atoms : 16 |
Symmetricatoms : 1 |
AcidicOxygens : 2 |
StereoCon : |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100-14-1 | high | high | low | C7H6NO2Cl | 171.583 | -7.5061 |
| 100-26-5 | none | none | none | C7H5NO4 | 167.12 | -1.5746 |
| 100-15-2 | none | high | none | C7H8N2O2 | 152.153 | -5.7806 |
| 100-19-6 | none | none | none | C8H7NO3 | 165.148 | -7.0365 |
| 100-16-3 | low | high | none | C6H7N3O2 | 153.141 | -9.8627 |
| 100-50-5 | none | none | high | C7H10O | 110.155 | -9.6048 |
| 10-18-2004 | none | none | none | C6H8OS2 | 160.261 | -3.1913 |
| 1000339-26-3 | none | none | none | C14H7N2OBrCl2 | 370.033 | -0.59356 |
| 100028-43-1 | none | none | none | Br.C21H35N2 | 315.523 | -2.5218 |
| 10000-51-8 | none | none | none | C14H15NO3 | 245.277 | 0.10503 |
| 100-73-2 | high | none | none | C6H8O2 | 112.128 | -6.3422 |
| 1000-70-0 | none | low | high | C7H18N2Si2 | 186.406 | -43.673 |
| 100-62-9 | low | none | none | C7H7N | 105.14 | -1.1924 |
| 1000160-75-7 | none | none | low | C14H17O2BS | 260.164 | -20.35 |
| 10003-95-9 | none | none | none | C10H18N2O17P4 | 562.146 | -25.989 |
| 1000339-23-0 | none | none | none | C6H5N2O2Br | 217.022 | -3.3311 |
| 100004-79-3 | none | none | none | C13H11NO2 | 213.235 | -1.5864 |
| 100-94-7 | none | none | none | Cl.C16H20N | 226.342 | -1.9788 |
| 100-17-4 | none | none | none | C7H7NO3 | 153.137 | -7.2945 |
| 1000017-98-0 | none | none | none | C8H4N2O2BrCl | 275.489 | -2.5326 |
| 100-86-7 | none | none | none | C10H14O | 150.22 | -2.4187 |
| 1000-63-1 | none | none | high | C8H18O | 130.23 | -19.78 |
| 100007-54-3 | none | none | none | C28H30O13 | 574.533 | -1.9839 |
| 1000018-56-3 | none | none | none | C7H4N3O2Br | 242.032 | -0.39052 |
| 100007-87-2 | none | none | none | C16H9N2OBr | 325.164 | 0.88714 |
| 1000018-71-2 | none | none | high | C14H19N3O4 | 293.322 | -2.5213 |
| 1000304-40-4 | none | none | none | C11H17NO | 179.262 | 2.2651 |
| 100027-90-5 | high | high | none | C20H26N2Cl2.HCl.HCl | 365.346 | 4.1664 |
| 100016-73-7 | high | high | high | C6H5OCl.C10H16O.CH2O | 152.236 | -3.7075 |
| 100021-81-6 | none | none | none | H3O4P.C20H42N2O | 326.566 | -22.282 |
| 1000339-34-3 | none | none | none | C11H12N3OBr | 282.14 | -5.9074 |
| 100-79-8 | none | low | none | C6H12O3 | 132.158 | -9.8672 |
| 100007-57-6 | none | none | none | C72H113N19O24S6 | 1821.19 | -13.821 |
| 1000339-31-0 | none | none | high | C12H16NCl | 209.719 | 0.65299 |
| 100010-02-4 | none | none | none | C14H23NO | 221.343 | -6.1109 |
| 100007-62-3 | none | none | high | C8H13NO | 139.197 | -8.1398 |
| 10001-52-2 | high | high | none | C11H10N6O3S | 306.305 | 6.7202 |
| 100-89-0 | none | none | low | C18H36O6B2 | 370.1 | -16.157 |
| 100-53-8 | none | high | high | C7H8S | 124.207 | -6.3177 |
| 1000018-58-5 | none | none | none | C6H4NBr2Cl | 285.366 | -3.6 |
| 1000017-93-5 | none | none | none | C8H5N2O2Cl | 196.593 | 2.9136 |
| 1000018-44-9 | none | none | none | C13H16N2O5 | 280.279 | -2.3885 |
| 100021-05-4 | none | none | none | C21H28O2 | 312.451 | 0.95307 |
| 100-96-9 | high | none | none | C7H10N2O | 138.169 | -1.7412 |
| 100-25-4 | none | none | none | C6H4N2O4 | 168.108 | -7.74 |
| 100005-79-6 | none | none | none | C12H9NS | 199.276 | -2.6106 |
| 100-22-1 | high | high | none | C10H16N2 | 164.251 | 0.40939 |
| 10001-13-5 | none | none | high | C12H22N2O | 210.32 | 3.9217 |
| 100017-22-9 | high | high | high | C5H8O2 | 100.117 | -8.1063 |
| 100019-64-5 | none | none | none | C9H10N2O7FP | 308.157 | -34.083 |
| 10-00-4 | none | none | none | C28H34O8 | 498.57 | -4.8409 |
| 100-49-2 | none | none | none | C7H14O | 114.187 | -9.3679 |
| 1000284-35-4 | none | none | high | C16H24O4 | 280.363 | -11.936 |
| 1000-23-3 | high | high | low | C4H6O4Cl2Sn | 307.704 | -8.6766 |
| 10-31-2001 | none | none | none | C21H28NO6P | 421.428 | -10.542 |
| 100033-59-8 | none | none | none | C8H16N2 | 140.229 | 0.9406 |
| 100004-95-3 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 100018-96-0 | high | high | none | C20H39O2I | 438.428 | -31.232 |
| 10003-94-8 | none | none | none | C9H16N2O18P4 | 564.118 | -31.509 |
| 100005-01-4 | none | none | high | C8H21BrSSi2 | 285.397 | -52.815 |