Chemical : (1-Chloro-3-methylbut-2-ene-1-sulfonyl)benzene
Casrn : 84602-95-9 |
MolName : (1-Chloro-3-methylbut-2-ene-1-sulfonyl)benzene |
MolecularFormula : C11H13O2ClS |
Smiles : CC(C)=CC(S(c1ccccc1)(=O)=O)Cl |
InChI : InChI=1S/C11H13ClO2S/c1-9(2)8-11(12)15(13,14)10-6-4-3-5-7-10/h3-8,11H,1-2H3/t11-/m1/s1 |
InChIK : XXTBTISKIUQWEP-LLVKDONJSA-N |
CanonicalSyTyLFy : 2532477f184da159 |
TotalMolweight : 244.741 |
Molweight : 244.741 |
MonoisotopicMass : 244.032477 |
CLogP : 2.8238 |
CLogS : -2.998 |
H Acceptors : 2 |
TotalSurfaceArea : 178.99 |
Relative PSA : 0.15967 |
PolarSurfaceArea : 42.52 |
Druglikeness : -9.5023 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : low |
Irritant : none |
Nasty Functions : allyl/benzyl chloride |
Shape Index : 0.6 |
Molecula Flexibility : 0.60531 |
Molecular Complexity : 0.59634 |
Fragments : 1 |
Non HAtoms : 15 |
NonCHAtoms : 4 |
Electronegative Atoms : 4 |
StereoCenters : 1 |
Rotatable Bond : 3 |
Rings Closures : 1 |
Small Rings : 1 |
Aromatic Rings : 1 |
Aromatic Atoms : 6 |
Sp3Atoms : 4 |
Symmetricatoms : 4 |
StereoCon : racemate |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100021-05-4 | none | none | none | C21H28O2 | 312.451 | 0.95307 |
| 100-85-6 | none | none | none | HO.C10H16N | 150.244 | -2.6575 |
| 100021-85-0 | none | high | high | H3O4P.C16H32O2.C2H8N2 | 256.428 | -25.216 |
| 100004-94-2 | none | none | none | C13H11NO2 | 213.235 | -1.5864 |
| 100020-94-8 | high | none | low | C12H17OCl | 212.719 | -11.962 |
| 100007-87-2 | none | none | none | C16H9N2OBr | 325.164 | 0.88714 |
| 100-55-0 | none | none | none | C6H7NO | 109.128 | -1.9045 |
| 1000-67-5 | none | none | high | C4H9O4S.Na | 153.177 | -10.412 |
| 100-66-3 | high | none | high | C7H8O | 108.14 | -2.0846 |
| 1000269-65-7 | none | none | none | C12H19N3 | 205.304 | 0.25629 |
| 10-35-5 | none | none | none | C4H6O2BrF | 184.992 | -23.473 |
| 1000269-68-0 | none | none | none | C14H24N4 | 248.373 | 0.99367 |
| 100032-79-9 | none | high | none | C6H6N3O2Br.HCl | 232.037 | -11.653 |
| 100-77-6 | none | none | none | C6H4N2Cl.Cl | 139.565 | -4.1248 |
| 1000198-80-0 | none | none | none | C11H14NF | 179.237 | -0.04876 |
| 100-70-9 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 100-01-6 | none | none | none | C6H6N2O2 | 138.126 | -7.2389 |
| 10002-37-6 | none | none | none | C9H16N2O | 168.239 | -3.8085 |
| 10002-97-8 | none | none | none | C18H30O2 | 278.434 | 0.24997 |
| 1000-77-7 | high | high | none | HCl.C6H15NO6S2 | 261.318 | 1.5333 |
| 1000339-34-3 | none | none | none | C11H12N3OBr | 282.14 | -5.9074 |
| 1000-50-6 | none | none | high | C6H15ClSi | 150.724 | -84.768 |
| 100-67-4 | none | none | none | K.C6H5O | 93.1047 | -2.2548 |
| 1000160-96-2 | none | none | none | C24H28N2O3.C2H4O2 | 392.497 | 1.9926 |
| 1000335-27-2 | none | none | none | C10H15N4OCl | 242.709 | 0.81574 |
| 1000018-26-7 | none | none | none | C16H23NO3 | 277.363 | -15.052 |
| 1000018-21-2 | none | none | none | C17H25N3O6S | 399.467 | -41.344 |
| 1000339-36-5 | none | none | none | C16H19NO3S | 305.397 | -3.4866 |
| 1000018-56-3 | none | none | none | C7H4N3O2Br | 242.032 | -0.39052 |
| 10002-30-9 | none | none | none | C12H9NOS | 215.275 | 0.083087 |
| 100-26-5 | none | none | none | C7H5NO4 | 167.12 | -1.5746 |
| 100-27-6 | low | none | none | C8H9NO3 | 167.163 | -9.2735 |
| 100021-84-9 | high | high | high | H3O4P.C18H36O2.C2H8N2 | 284.482 | -25.216 |
| 100-34-5 | none | none | none | Cl.C6H5N2 | 105.12 | -4.365 |
| 100-25-4 | none | none | none | C6H4N2O4 | 168.108 | -7.74 |
| 1000018-50-7 | none | none | none | C13H16N2O4 | 264.28 | -7.3568 |
| 1000-05-1 | none | none | high | C8H26O3Si4 | 282.635 | -83.299 |
| 100-83-4 | high | none | low | C7H6O2 | 122.123 | -4.1407 |
| 100005-44-5 | high | none | low | C7H5O2ClS | 188.634 | -11.771 |
| 100020-34-6 | none | none | none | C13H18S2 | 238.418 | -0.23079 |
| 1000152-84-0 | none | none | none | C6H2NBr2F3 | 304.891 | -10.75 |
| 100007-67-8 | high | none | low | C5H7OClF2 | 156.559 | -12.702 |
| 1000-70-0 | none | low | high | C7H18N2Si2 | 186.406 | -43.673 |
| 10001-43-1 | none | none | none | C15H18N6O2 | 314.348 | 4.1828 |
| 1000-41-5 | none | none | low | C10H18O | 154.252 | -9.05 |
| 1000-63-1 | none | none | high | C8H18O | 130.23 | -19.78 |
| 100021-82-7 | none | none | none | H3O4P.C18H38N2O | 298.513 | -22.282 |
| 100-32-3 | none | none | none | C12H8N2O4S2 | 308.338 | -7.3436 |
| 100019-40-7 | none | none | none | C14H15NO3 | 245.277 | -1.947 |
| 100-21-0 | high | none | high | C8H6O4 | 166.132 | -1.8442 |
| 100005-01-4 | none | none | high | C8H21BrSSi2 | 285.397 | -52.815 |
| 100016-58-8 | none | high | none | C19H19NO5 | 341.362 | 1.8385 |
| 100028-43-1 | none | none | none | Br.C21H35N2 | 315.523 | -2.5218 |
| 1000018-24-5 | none | none | none | C12H18N4O3 | 266.3 | -0.33651 |
| 10-31-2001 | none | none | none | C21H28NO6P | 421.428 | -10.542 |
| 1000296-71-8 | none | none | high | C19H27NO8S3 | 493.62 | -2.9952 |
| 100-87-8 | none | none | none | C7H8O3S | 172.204 | -10.732 |
| 100-69-6 | none | none | none | C7H7N | 105.14 | -4.4598 |
| 1000339-45-6 | none | none | high | C8H14O2F2 | 180.193 | -28.199 |
| 100021-46-3 | none | none | none | C9H11NO2 | 165.191 | -3.1955 |