Chemical : (1R,2R)-2-(4-Chlorobenzene-1-sulfonyl)-2,3-dihydro-1H-inden-1-ol
Casrn : 62703-13-3 |
MolName : (1R,2R)-2-(4-Chlorobenzene-1-sulfonyl)-2,3-dihydro-1H-inden-1-ol |
MolecularFormula : C15H13O3ClS |
Smiles : O[C@@H]([C@@H](C1)S(c(cc2)ccc2Cl)(=O)=O)c2c1cccc2 |
InChI : InChI=1S/C15H13ClO3S/c16-11-5-7-12(8-6-11)20(18,19)14-9-10-3-1-2-4-13(10)15(14)17/h1-8,14-15,17H,9H2/t14-,15-/m1/s1 |
InChIK : DFGBJJKICMXSJS-HUUCEWRRSA-N |
CanonicalSyTyLFy : b01fcc85dc0092f2 |
TotalMolweight : 308.784 |
Molweight : 308.784 |
MonoisotopicMass : 308.027392 |
CLogP : 2.5915 |
CLogS : -3.833 |
H Acceptors : 3 |
H Donors : 1 |
TotalSurfaceArea : 208.63 |
Relative PSA : 0.19978 |
PolarSurfaceArea : 62.75 |
Druglikeness : 1.8801 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : |
Shape Index : 0.55 |
Molecula Flexibility : 0.39722 |
Molecular Complexity : 0.80395 |
Fragments : 1 |
Non HAtoms : 20 |
NonCHAtoms : 5 |
Electronegative Atoms : 5 |
StereoCenters : 2 |
Rotatable Bond : 2 |
Rings Closures : 3 |
Small Rings : 3 |
Aromatic Rings : 2 |
Aromatic Atoms : 12 |
Sp3Atoms : 5 |
Symmetricatoms : 3 |
StereoCon : this enantiomer |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 1000-30-2 | none | none | high | C9H16O | 140.225 | -7.4662 |
| 100032-79-9 | none | high | none | C6H6N3O2Br.HCl | 232.037 | -11.653 |
| 1000198-80-0 | none | none | none | C11H14NF | 179.237 | -0.04876 |
| 1000018-71-2 | none | none | high | C14H19N3O4 | 293.322 | -2.5213 |
| 100004-92-0 | none | none | none | C16H11NO2 | 249.268 | -1.5746 |
| 1000339-32-1 | none | none | none | C11H14NF | 179.237 | 0.6275 |
| 1000-63-1 | none | none | high | C8H18O | 130.23 | -19.78 |
| 1000068-42-7 | none | none | none | C10H11NO3BrFS | 324.169 | -2.2263 |
| 1000289-40-6 | none | none | none | C7H4N2Br2S | 307.997 | -2.2608 |
| 100007-57-6 | none | none | none | C72H113N19O24S6 | 1821.19 | -13.821 |
| 100005-68-3 | none | none | none | C13H12O4 | 232.234 | -4.9451 |
| 1000018-58-5 | none | none | none | C6H4NBr2Cl | 285.366 | -3.6 |
| 100-49-2 | none | none | none | C7H14O | 114.187 | -9.3679 |
| 100004-81-7 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 1000339-51-4 | none | none | none | C7H4NO4F | 185.11 | -8.2861 |
| 100-69-6 | none | none | none | C7H7N | 105.14 | -4.4598 |
| 1000-57-3 | high | none | low | C6H16SSn | 238.969 | -7.4261 |
| 100019-40-7 | none | none | none | C14H15NO3 | 245.277 | -1.947 |
| 100018-96-0 | high | high | none | C20H39O2I | 438.428 | -31.232 |
| 100-66-3 | high | none | high | C7H8O | 108.14 | -2.0846 |
| 100-18-5 | none | none | none | C12H18 | 162.275 | -2.5088 |
| 1000018-59-6 | none | none | low | C10H15O2BrS | 279.197 | -14.078 |
| 1000018-44-9 | none | none | none | C13H16N2O5 | 280.279 | -2.3885 |
| 1000339-34-3 | none | none | none | C11H12N3OBr | 282.14 | -5.9074 |
| 10-31-2001 | none | none | none | C21H28NO6P | 421.428 | -10.542 |
| 100-21-0 | high | none | high | C8H6O4 | 166.132 | -1.8442 |
| 1000296-70-7 | none | none | none | C19H27NO7S3 | 477.621 | 3.1322 |
| 100-34-5 | none | none | none | Cl.C6H5N2 | 105.12 | -4.365 |
| 1000-91-5 | none | none | high | C5H14OSi | 118.251 | -35.679 |
| 100004-80-6 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 10002-30-9 | none | none | none | C12H9NOS | 215.275 | 0.083087 |
| 1000120-98-8 | high | none | high | C230H305N67O122P19S19 | 7158.06 | -20.81 |
| 100-27-6 | low | none | none | C8H9NO3 | 167.163 | -9.2735 |
| 1000017-97-9 | none | none | none | C10H11N3O2 | 205.216 | -1.3937 |
| 1000339-31-0 | none | none | high | C12H16NCl | 209.719 | 0.65299 |
| 100-52-7 | high | high | high | C7H6O | 106.124 | -4.225 |
| 100020-34-6 | none | none | none | C13H18S2 | 238.418 | -0.23079 |
| 1000339-55-8 | none | none | none | C9H7O2F3 | 204.147 | -12.197 |
| 100-04-9 | none | high | none | Cl.C8H10N3 | 148.188 | -2.0275 |
| 100009-92-5 | none | none | none | C20H23NO4 | 341.406 | 4.6216 |
| 100-86-7 | none | none | none | C10H14O | 150.22 | -2.4187 |
| 100-97-0 | high | high | high | C6H12N4 | 140.189 | 1.5849 |
| 100019-64-5 | none | none | none | C9H10N2O7FP | 308.157 | -34.083 |
| 10001-52-2 | high | high | none | C11H10N6O3S | 306.305 | 6.7202 |
| 1000-77-7 | high | high | none | HCl.C6H15NO6S2 | 261.318 | 1.5333 |
| 1000160-96-2 | none | none | none | C24H28N2O3.C2H4O2 | 392.497 | 1.9926 |
| 1000160-75-7 | none | none | low | C14H17O2BS | 260.164 | -20.35 |
| 100027-90-5 | high | high | none | C20H26N2Cl2.HCl.HCl | 365.346 | 4.1664 |
| 10003-69-7 | none | none | none | C10H14O8S4 | 390.477 | 0.2775 |
| 100004-54-4 | none | high | none | C4H8Te | 183.708 | -3.9699 |
| 10001-51-1 | none | none | none | C9H18N2O | 170.255 | 5.9677 |
| 1000017-93-5 | none | none | none | C8H5N2O2Cl | 196.593 | 2.9136 |
| 100-44-7 | high | high | none | C7H7Cl | 126.586 | -2.365 |
| 1000269-71-5 | none | none | high | C12H18N2O2 | 222.287 | -10.925 |
| 100-56-1 | high | low | low | C6H5ClHg | 313.149 | -2.3575 |
| 1000339-30-9 | none | none | none | C8H10N3Cl | 183.641 | 2.1 |
| 100-38-9 | none | none | high | C6H15NS | 133.258 | 0.17671 |
| 100033-12-3 | none | none | none | C11H10N3O2Br | 296.123 | -13.354 |
| 100020-83-5 | none | none | low | C7H11O3B | 153.972 | -20.814 |
| 1000018-50-7 | none | none | none | C13H16N2O4 | 264.28 | -7.3568 |
2 Click to Load Molecule - (1R,2R)-2-(4-Chlorobenzene-1-sulfonyl)-2,3-dihydro-1H-inden-1-ol
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