Chemical : (1,2,3,4-Tetrahydro-1,4-methanonaphthalene-2,3-diyl)bis(methylene) bis(4-methylbenzene-1-sulfonate)
Casrn : 56306-52-6 |
MolName : (1,2,3,4-Tetrahydro-1,4-methanonaphthalene-2,3-diyl)bis(methylene) bis(4-methylbenzene-1-sulfonate) |
MolecularFormula : C27H28O6S2 |
Smiles : Cc(cc1)ccc1S(OCC(C(COS(c1ccc(C)cc1)(=O)=O)C1C2)C2c2c1cccc2)(=O)=O |
InChI : InChI=1S/C27H28O6S2/c1-18-7-11-20(12-8-18)34(28,29)32-16-26-24-15-25(23-6-4-3-5-22(23)24)27(26)17-33-35(30,31)21-13-9-19(2)10-14-21/h3-14,24-27H,15-17H2,1-2H3 |
InChIK : RGYGBQIJJSZHDO-UHFFFAOYSA-N |
CanonicalSyTyLFy : 2b09bd305961e8f6 |
TotalMolweight : 512.645 |
Molweight : 512.645 |
MonoisotopicMass : 512.13273 |
CLogP : 5.3638 |
CLogS : -4.454 |
H Acceptors : 6 |
TotalSurfaceArea : 358.74 |
Relative PSA : 0.21509 |
PolarSurfaceArea : 103.5 |
Druglikeness : -19.277 |
Mutagenic : high |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : alkyl sulfonate/sulfate type |
Shape Index : 0.51429 |
Molecula Flexibility : 0.46457 |
Molecular Complexity : 0.91047 |
Fragments : 1 |
Non HAtoms : 35 |
NonCHAtoms : 8 |
Electronegative Atoms : 8 |
StereoCenters : 4 |
Rotatable Bond : 8 |
Rings Closures : 5 |
Small Rings : 6 |
Aromatic Rings : 3 |
Aromatic Atoms : 18 |
Sp3Atoms : 13 |
Symmetricatoms : 20 |
StereoCon : unknown chirality |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100-38-9 | none | none | high | C6H15NS | 133.258 | 0.17671 |
| 100-90-3 | none | none | none | C14H16N4O3S | 320.372 | 4.7301 |
| 100-61-8 | high | none | none | C7H9N | 107.155 | -0.23765 |
| 1000339-26-3 | none | none | none | C14H7N2OBrCl2 | 370.033 | -0.59356 |
| 100004-80-6 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 100-54-9 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 1000303-67-2 | none | none | none | C6H8N2O | 124.143 | 2.717 |
| 100-87-8 | none | none | none | C7H8O3S | 172.204 | -10.732 |
| 100-06-1 | none | none | none | C9H10O2 | 150.176 | -1.6836 |
| 1000339-36-5 | none | none | none | C16H19NO3S | 305.397 | -3.4866 |
| 1000160-75-7 | none | none | low | C14H17O2BS | 260.164 | -20.35 |
| 1000-40-4 | high | none | low | C10H24S2Sn | 327.143 | -7.0269 |
| 1000-63-1 | none | none | high | C8H18O | 130.23 | -19.78 |
| 1000339-32-1 | none | none | none | C11H14NF | 179.237 | 0.6275 |
| 10002-37-6 | none | none | none | C9H16N2O | 168.239 | -3.8085 |
| 100-85-6 | none | none | none | HO.C10H16N | 150.244 | -2.6575 |
| 1000068-24-5 | none | none | low | C13H15NO4BCl | 295.529 | -44.638 |
| 1000018-10-9 | none | none | none | C7H8N2OBr2 | 295.962 | -5.2121 |
| 100-57-2 | high | low | low | C6H6OHg | 294.703 | -2.3891 |
| 10003-42-6 | none | none | none | C11H11NO4 | 221.211 | -4.7046 |
| 100007-54-3 | none | none | none | C28H30O13 | 574.533 | -1.9839 |
| 1000018-24-5 | none | none | none | C12H18N4O3 | 266.3 | -0.33651 |
| 1000000-13-4 | high | high | high | C21H28O12 | 472.441 | -0.17986 |
| 10-13-2009 | none | none | none | C15H14O5 | 274.271 | -1.4702 |
| 100-29-8 | none | none | none | C8H9NO3 | 167.163 | -8.928 |
| 1000017-92-4 | none | none | none | C6H4NBr2Cl | 285.366 | -3.6 |
| 1000160-96-2 | none | none | none | C24H28N2O3.C2H4O2 | 392.497 | 1.9926 |
| 1000010-11-6 | none | none | none | C28H44N2O2 | 440.669 | -21.689 |
| 100032-79-9 | none | high | none | C6H6N3O2Br.HCl | 232.037 | -11.653 |
| 1000017-93-5 | none | none | none | C8H5N2O2Cl | 196.593 | 2.9136 |
| 1000-36-8 | none | none | none | C11H25O3P | 236.29 | -27.011 |
| 1000269-51-1 | none | none | none | C13H12NO4B | 257.052 | -12.285 |
| 100007-55-4 | none | none | none | C35H39O19 | 763.676 | -1.2907 |
| 1000339-54-7 | none | none | none | C9H7O2F3 | 204.147 | -11.176 |
| 1000-67-5 | none | none | high | C4H9O4S.Na | 153.177 | -10.412 |
| 100033-59-8 | none | none | none | C8H16N2 | 140.229 | 0.9406 |
| 100016-58-8 | none | high | none | C19H19NO5 | 341.362 | 1.8385 |
| 100-28-7 | high | low | low | C7H4N2O3 | 164.12 | -21.552 |
| 100-20-9 | high | none | low | C8H4O2Cl2 | 203.024 | -10.706 |
| 1000339-28-5 | none | none | none | C14H8N2OBrCl | 335.588 | -0.59356 |
| 100-77-6 | none | none | none | C6H4N2Cl.Cl | 139.565 | -4.1248 |
| 100-21-0 | high | none | high | C8H6O4 | 166.132 | -1.8442 |
| 1000339-45-6 | none | none | high | C8H14O2F2 | 180.193 | -28.199 |
| 100-51-6 | high | high | high | C7H8O | 108.14 | -2.2456 |
| 100-44-7 | high | high | none | C7H7Cl | 126.586 | -2.365 |
| 1000-84-6 | none | none | high | C4H9NO | 87.1215 | -6.3779 |
| 100-66-3 | high | none | high | C7H8O | 108.14 | -2.0846 |
| 100008-84-2 | none | none | none | C22H14N2O2 | 338.365 | 3.1859 |
| 100023-32-3 | high | high | none | CH3O4S.C20H19N2O | 303.384 | 0.7545 |
| 1000-22-2 | low | high | low | C6H14O2FPS | 200.213 | -11.052 |
| 1000-43-7 | high | high | high | C8H18Cl2Si | 213.223 | -31.848 |
| 1000018-40-5 | low | high | none | C11H16N2O2S | 240.326 | 1.4856 |
| 100005-01-4 | none | none | high | C8H21BrSSi2 | 285.397 | -52.815 |
| 100-71-0 | none | none | none | C7H9N | 107.155 | -2.2725 |
| 1000068-23-4 | none | low | none | C14H18NO5B | 291.11 | -44.603 |
| 100-17-4 | none | none | none | C7H7NO3 | 153.137 | -7.2945 |
| 1000018-13-2 | none | none | none | C11H14NO2Br | 272.141 | -5.4951 |
| 1000018-51-8 | none | none | none | C10H10N2O2S2 | 254.333 | 1.3137 |
| 1000025-93-3 | none | none | none | C20H17NO4 | 335.358 | -1.6731 |
| 100-13-0 | none | none | low | C8H7NO2 | 149.149 | -10.212 |
2 Click to Load Molecule - (1,2,3,4-Tetrahydro-1,4-methanonaphthalene-2,3-diyl)bis(methylene) bis(4-methylbenzene-1-sulfonate)
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