Chemical : (2,2-Dichlorocyclopropane-1-sulfonyl)benzene
Casrn : 38435-04-0 |
MolName : (2,2-Dichlorocyclopropane-1-sulfonyl)benzene |
MolecularFormula : C9H8O2Cl2S |
Smiles : O=S([C@@H](C1)C1(Cl)Cl)(c1ccccc1)=O |
InChI : InChI=1S/C9H8Cl2O2S/c10-9(11)6-8(9)14(12,13)7-4-2-1-3-5-7/h1-5,8H,6H2/t8-/m1/s1 |
InChIK : XPHUXLOBBBGMAU-MRVPVSSYSA-N |
CanonicalSyTyLFy : 9c82338e2ee87c9a |
TotalMolweight : 251.133 |
Molweight : 251.133 |
MonoisotopicMass : 249.962204 |
CLogP : 2.1122 |
CLogS : -3.427 |
H Acceptors : 2 |
TotalSurfaceArea : 155.85 |
Relative PSA : 0.18338 |
PolarSurfaceArea : 42.52 |
Druglikeness : -8.3105 |
Mutagenic : high |
Tumorigenic : low |
Reproductive Effective : high |
Irritant : high |
Nasty Functions : |
Shape Index : 0.57143 |
Molecula Flexibility : 0.51001 |
Molecular Complexity : 0.66621 |
Fragments : 1 |
Non HAtoms : 14 |
NonCHAtoms : 5 |
Electronegative Atoms : 5 |
StereoCenters : 1 |
Rotatable Bond : 2 |
Rings Closures : 2 |
Small Rings : 2 |
Aromatic Rings : 1 |
Aromatic Atoms : 6 |
Sp3Atoms : 4 |
Symmetricatoms : 4 |
StereoCon : this enantiomer |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100-27-6 | low | none | none | C8H9NO3 | 167.163 | -9.2735 |
| 100008-89-7 | none | none | none | C11H10N4O3 | 246.225 | -1.8465 |
| 10003-73-3 | none | none | none | HCl.C7H10N2 | 122.17 | -2.0712 |
| 100011-01-6 | none | none | none | C9H18O2 | 158.24 | -2.3462 |
| 100-97-0 | high | high | high | C6H12N4 | 140.189 | 1.5849 |
| 1000068-65-4 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 100-90-3 | none | none | none | C14H16N4O3S | 320.372 | 4.7301 |
| 100-18-5 | none | none | none | C12H18 | 162.275 | -2.5088 |
| 100-74-3 | high | none | high | C6H13NO | 115.175 | 3.7593 |
| 100-49-2 | none | none | none | C7H14O | 114.187 | -9.3679 |
| 100-53-8 | none | high | high | C7H8S | 124.207 | -6.3177 |
| 100003-85-8 | high | high | none | C13H8N2OCl2S | 311.192 | 1.0858 |
| 1000160-75-7 | none | none | low | C14H17O2BS | 260.164 | -20.35 |
| 1000339-55-8 | none | none | none | C9H7O2F3 | 204.147 | -12.197 |
| 1000-86-8 | none | none | none | C7H12 | 96.1723 | -10.397 |
| 100007-87-2 | none | none | none | C16H9N2OBr | 325.164 | 0.88714 |
| 1000269-68-0 | none | none | none | C14H24N4 | 248.373 | 0.99367 |
| 1000068-24-5 | none | none | low | C13H15NO4BCl | 295.529 | -44.638 |
| 100019-40-7 | none | none | none | C14H15NO3 | 245.277 | -1.947 |
| 100-63-0 | high | high | none | C6H8N2 | 108.144 | -4.3224 |
| 10001-46-4 | none | none | none | C9H11N3O3 | 209.204 | 1.9565 |
| 10001-30-6 | none | none | none | C17H14O4 | 282.294 | -0.8408 |
| 100-44-7 | high | high | none | C7H7Cl | 126.586 | -2.365 |
| 1000-50-6 | none | none | high | C6H15ClSi | 150.724 | -84.768 |
| 1000279-69-5 | none | none | none | C20H19N2O3ClS | 402.901 | 5.7907 |
| 1000-22-2 | low | high | low | C6H14O2FPS | 200.213 | -11.052 |
| 100-16-3 | low | high | none | C6H7N3O2 | 153.141 | -9.8627 |
| 1000-91-5 | none | none | high | C5H14OSi | 118.251 | -35.679 |
| 1000-69-7 | high | none | low | C7H18SSn | 252.996 | -9.6969 |
| 1000017-97-9 | none | none | none | C10H11N3O2 | 205.216 | -1.3937 |
| 1000339-54-7 | none | none | none | C9H7O2F3 | 204.147 | -11.176 |
| 1000018-39-2 | high | high | low | C13H20N2O2S | 268.38 | 1.9315 |
| 1000068-42-7 | none | none | none | C10H11NO3BrFS | 324.169 | -2.2263 |
| 100-73-2 | high | none | none | C6H8O2 | 112.128 | -6.3422 |
| 100008-84-2 | none | none | none | C22H14N2O2 | 338.365 | 3.1859 |
| 1000017-92-4 | none | none | none | C6H4NBr2Cl | 285.366 | -3.6 |
| 100007-62-3 | none | none | high | C8H13NO | 139.197 | -8.1398 |
| 1000339-51-4 | none | none | none | C7H4NO4F | 185.11 | -8.2861 |
| 1000058-38-7 | none | none | none | C11H12N2O2 | 204.228 | -4.6529 |
| 1000284-53-6 | none | none | high | C18H36O2 | 284.482 | -15.583 |
| 1000018-40-5 | low | high | none | C11H16N2O2S | 240.326 | 1.4856 |
| 100-39-0 | high | high | none | C7H7Br | 171.037 | -7.8241 |
| 1000269-66-8 | none | none | none | C12H20N4 | 220.319 | 0.5423 |
| 1000198-80-0 | none | none | none | C11H14NF | 179.237 | -0.04876 |
| 100020-83-5 | none | none | low | C7H11O3B | 153.972 | -20.814 |
| 1000-90-4 | none | none | none | Zn.C4H7OS2.C4H7OS2 | 135.231 | -2.7683 |
| 100-59-4 | none | none | none | Cl.C6H5Mg | 101.411 | -2.3575 |
| 100-77-6 | none | none | none | C6H4N2Cl.Cl | 139.565 | -4.1248 |
| 1000068-26-7 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 1000339-29-6 | none | none | none | C14H15N2OBr | 307.19 | -5.8756 |
| 100033-12-3 | none | none | none | C11H10N3O2Br | 296.123 | -13.354 |
| 100-15-2 | none | high | none | C7H8N2O2 | 152.153 | -5.7806 |
| 10001-82-8 | none | none | none | C24H26N4O5S | 482.559 | 9.4242 |
| 100018-96-0 | high | high | none | C20H39O2I | 438.428 | -31.232 |
| 10002-97-8 | none | none | none | C18H30O2 | 278.434 | 0.24997 |
| 100-93-6 | high | high | high | C19H18N2O2S | 338.43 | -12.848 |
| 100021-82-7 | none | none | none | H3O4P.C18H38N2O | 298.513 | -22.282 |
| 100021-81-6 | none | none | none | H3O4P.C20H42N2O | 326.566 | -22.282 |
| 100-47-0 | high | none | high | C7H5N | 103.124 | -6.0498 |
| 100027-33-6 | none | none | none | I.C21H27N2O | 323.458 | 3.6949 |