Chemical : (2-Chloro-6-methylhepta-1,5-diene-4-sulfonyl)benzene
Casrn : 51361-64-9 |
MolName : (2-Chloro-6-methylhepta-1,5-diene-4-sulfonyl)benzene |
MolecularFormula : C14H17O2ClS |
Smiles : CC(C)=CC(CC(Cl)=C)S(c1ccccc1)(=O)=O |
InChI : InChI=1S/C14H17ClO2S/c1-11(2)9-14(10-12(3)15)18(16,17)13-7-5-4-6-8-13/h4-9,14H,3,10H2,1-2H3/t14-/m1/s1 |
InChIK : GIKFGQKUWRSIDT-CQSZACIVSA-N |
CanonicalSyTyLFy : 89080e73c50ea63 |
TotalMolweight : 284.806 |
Molweight : 284.806 |
MonoisotopicMass : 284.063777 |
CLogP : 4.0129 |
CLogS : -4.067 |
H Acceptors : 2 |
TotalSurfaceArea : 215.5 |
Relative PSA : 0.13262 |
PolarSurfaceArea : 42.52 |
Druglikeness : -10.692 |
Mutagenic : low |
Tumorigenic : low |
Reproductive Effective : none |
Irritant : low |
Nasty Functions : |
Shape Index : 0.5 |
Molecula Flexibility : 0.63468 |
Molecular Complexity : 0.6766 |
Fragments : 1 |
Non HAtoms : 18 |
NonCHAtoms : 4 |
Electronegative Atoms : 4 |
StereoCenters : 1 |
Rotatable Bond : 5 |
Rings Closures : 1 |
Small Rings : 1 |
Aromatic Rings : 1 |
Aromatic Atoms : 6 |
Sp3Atoms : 5 |
Symmetricatoms : 4 |
StereoCon : racemate |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100-52-7 | high | high | high | C7H6O | 106.124 | -4.225 |
| 100-90-3 | none | none | none | C14H16N4O3S | 320.372 | 4.7301 |
| 100031-98-9 | none | none | high | C12H29O4F3Si4 | 406.696 | -100.78 |
| 1000068-24-5 | none | none | low | C13H15NO4BCl | 295.529 | -44.638 |
| 1000-58-4 | high | high | high | C4H8Cl4Si | 226.006 | -54.611 |
| 1000010-11-6 | none | none | none | C28H44N2O2 | 440.669 | -21.689 |
| 100007-62-3 | none | none | high | C8H13NO | 139.197 | -8.1398 |
| 100-99-2 | none | none | low | C12H27Al | 198.328 | -22.009 |
| 10001-43-1 | none | none | none | C15H18N6O2 | 314.348 | 4.1828 |
| 1000339-13-8 | low | none | low | C7H10NO4ClS | 239.678 | -21.883 |
| 100-12-9 | none | none | none | C8H9NO2 | 151.164 | -7.7443 |
| 100-13-0 | none | none | low | C8H7NO2 | 149.149 | -10.212 |
| 100-74-3 | high | none | high | C6H13NO | 115.175 | 3.7593 |
| 100-11-8 | low | high | none | C7H6NO2Br | 216.034 | -13.162 |
| 10003-67-5 | none | none | none | C33H62O6 | 554.849 | -22.973 |
| 100-40-3 | none | none | high | C8H12 | 108.183 | -9.1684 |
| 100009-99-2 | low | high | none | C21H25NO4 | 355.433 | 2.9337 |
| 100-10-7 | none | high | high | C9H11NO | 149.192 | -1.8715 |
| 1000-46-0 | none | none | none | C7H18Ge | 174.83 | -4.6976 |
| 1000339-23-0 | none | none | none | C6H5N2O2Br | 217.022 | -3.3311 |
| 1000339-34-3 | none | none | none | C11H12N3OBr | 282.14 | -5.9074 |
| 100005-44-5 | high | none | low | C7H5O2ClS | 188.634 | -11.771 |
| 1000198-80-0 | none | none | none | C11H14NF | 179.237 | -0.04876 |
| 100004-80-6 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 1000018-59-6 | none | none | low | C10H15O2BrS | 279.197 | -14.078 |
| 100007-55-4 | none | none | none | C35H39O19 | 763.676 | -1.2907 |
| 100-14-1 | high | high | low | C7H6NO2Cl | 171.583 | -7.5061 |
| 10003-73-3 | none | none | none | HCl.C7H10N2 | 122.17 | -2.0712 |
| 100009-92-5 | none | none | none | C20H23NO4 | 341.406 | 4.6216 |
| 1000166-63-1 | none | high | none | C20H23N8O2Br | 487.361 | -0.90793 |
| 100003-85-8 | high | high | none | C13H8N2OCl2S | 311.192 | 1.0858 |
| 1000018-44-9 | none | none | none | C13H16N2O5 | 280.279 | -2.3885 |
| 100-97-0 | high | high | high | C6H12N4 | 140.189 | 1.5849 |
| 1000017-92-4 | none | none | none | C6H4NBr2Cl | 285.366 | -3.6 |
| 100-64-1 | high | high | none | C6H11NO | 113.159 | -6.4182 |
| 10-18-2004 | none | none | none | C6H8OS2 | 160.261 | -3.1913 |
| 1000339-51-4 | none | none | none | C7H4NO4F | 185.11 | -8.2861 |
| 1000018-40-5 | low | high | none | C11H16N2O2S | 240.326 | 1.4856 |
| 100012-67-7 | high | high | high | C12H12O5 | 236.222 | -19.846 |
| 1000018-50-7 | none | none | none | C13H16N2O4 | 264.28 | -7.3568 |
| 1000-86-8 | none | none | none | C7H12 | 96.1723 | -10.397 |
| 100020-94-8 | high | none | low | C12H17OCl | 212.719 | -11.962 |
| 1000-63-1 | none | none | high | C8H18O | 130.23 | -19.78 |
| 100021-05-4 | none | none | none | C21H28O2 | 312.451 | 0.95307 |
| 10-31-2001 | none | none | none | C21H28NO6P | 421.428 | -10.542 |
| 1000269-71-5 | none | none | high | C12H18N2O2 | 222.287 | -10.925 |
| 10-13-2009 | none | none | none | C15H14O5 | 274.271 | -1.4702 |
| 100-57-2 | high | low | low | C6H6OHg | 294.703 | -2.3891 |
| 1000171-05-0 | none | none | none | C27H37O3P | 440.562 | -24.592 |
| 1000018-58-5 | none | none | none | C6H4NBr2Cl | 285.366 | -3.6 |
| 100-92-5 | none | none | none | C11H17N | 163.263 | 1.1672 |
| 100005-12-7 | none | none | low | C11H10NCl | 191.66 | 2.2675 |
| 100032-79-9 | none | high | none | C6H6N3O2Br.HCl | 232.037 | -11.653 |
| 100013-07-8 | none | none | none | C18H32B.Li | 259.263 | -11.013 |
| 100-47-0 | high | none | high | C7H5N | 103.124 | -6.0498 |
| 10001-82-8 | none | none | none | C24H26N4O5S | 482.559 | 9.4242 |
| 1000-22-2 | low | high | low | C6H14O2FPS | 200.213 | -11.052 |
| 100-39-0 | high | high | none | C7H7Br | 171.037 | -7.8241 |
| 1000018-39-2 | high | high | low | C13H20N2O2S | 268.38 | 1.9315 |
| 1000339-30-9 | none | none | none | C8H10N3Cl | 183.641 | 2.1 |