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23788 74 1 | Cheminformatics

Chemical : (2,2-Dimethyl-1,3-dioxolan-4-yl)methyl 4-methylbenzene-1-sulfonate

Casrn : 23788-74-1

MolName : (2,2-Dimethyl-1,3-dioxolan-4-yl)methyl 4-methylbenzene-1-sulfonate

MolecularFormula : C13H18O5S

Smiles : CC1(C)O[C@@H](COS(c2ccc(C)cc2)(=O)=O)CO1

InChI : InChI=1S/C13H18O5S/c1-10-4-6-12(7-5-10)19(14,15)17-9-11-8-16-13(2,3)18-11/h4-7,11H,8-9H2,1-3H3/t11-/m1/s1

InChIK : SRKDUHUULIWXFT-LLVKDONJSA-N

CanonicalSyTyLFy : ad68f61963acb8cf

TotalMolweight : 286.347

Molweight : 286.347

MonoisotopicMass : 286.087495

CLogP : 1.4403

CLogS : -1.755

H Acceptors : 5

TotalSurfaceArea : 205.55

Relative PSA : 0.28499

PolarSurfaceArea : 70.21

Druglikeness : -27.533

Mutagenic : high

Tumorigenic : none

Reproductive Effective : none

Irritant : none

Nasty Functions : alkyl sulfonate/sulfate type

Shape Index : 0.63158

Molecula Flexibility : 0.56059

Molecular Complexity : 0.67534

Fragments : 1

Non HAtoms : 19

NonCHAtoms : 6

Electronegative Atoms : 6

StereoCenters : 1

Rotatable Bond : 4

Rings Closures : 2

Small Rings : 2

Aromatic Rings : 1

Aromatic Atoms : 6

Sp3Atoms : 11

Symmetricatoms : 4

StereoCon : this enantiomer

CAS Number Mutagenic Tumorigenic Irritant Molecule Formula Mol Weight Druglikeness
1000017-94-6nonenonenoneC8H5N2O2Cl196.5932.9136
100008-84-2nonenonenoneC22H14N2O2338.3653.1859
100-14-1highhighlowC7H6NO2Cl171.583-7.5061
1000068-26-7nonenonenoneC13H15NO4BF279.074-46.077
100-65-2highnonenoneC6H7NO109.128-1.548
1000-87-9nonenonenoneC7H1296.1723-2.6557
1000-16-4nonenonenoneC13H30NO3P279.359-34.244
100033-12-3nonenonenoneC11H10N3O2Br296.123-13.354
100-73-2highnonenoneC6H8O2112.128-6.3422
100-27-6lownonenoneC8H9NO3167.163-9.2735
100009-99-2lowhighnoneC21H25NO4355.4332.9337
1000018-10-9nonenonenoneC7H8N2OBr2295.962-5.2121
1000-50-6nonenonehighC6H15ClSi150.724-84.768
10-31-2001nonenonenoneC21H28NO6P421.428-10.542
10001-13-5nonenonehighC12H22N2O210.323.9217
1000-70-0nonelowhighC7H18N2Si2186.406-43.673
100028-43-1nonenonenoneBr.C21H35N2315.523-2.5218
100-59-4nonenonenoneCl.C6H5Mg101.411-2.3575
017257-81-7nonenonenoneC6H10O2114.1430.9106
100-22-1highhighnoneC10H16N2164.2510.40939
100031-76-3nonenonenoneC30H44NO8P577.652-46.719
100-63-0highhighnoneC6H8N2108.144-4.3224
100-75-4highhighhighC5H10N2O114.147-0.86877
100021-82-7nonenonenoneH3O4P.C18H38N2O298.513-22.282
100-13-0nonenonelowC8H7NO2149.149-10.212
1000-78-8highlownoneC11H24N2184.326-10.254
1000296-71-8nonenonehighC19H27NO8S3493.62-2.9952
100012-49-5nonenonenoneC10H2O4Br4505.738-8.4981
100-96-9highnonenoneC7H10N2O138.169-1.7412
100-09-4nonenonenoneC8H8O3152.149-1.597
10003-69-7nonenonenoneC10H14O8S4390.4770.2775
100-48-1nonenonenoneC6H4N2104.112-6.0498
1000018-13-2nonenonenoneC11H14NO2Br272.141-5.4951
100-12-9nonenonenoneC8H9NO2151.164-7.7443
1000339-27-4nonenonenoneC14H8N3O3Br346.14-5.8142
1000339-13-8lownonelowC7H10NO4ClS239.678-21.883
100033-59-8nonenonenoneC8H16N2140.2290.9406
100023-32-3highhighnoneCH3O4S.C20H19N2O303.3840.7545
1000018-06-3nonenonenoneC8H8N3Br226.0770.34749
100003-81-4highhighnoneC8H7N2OClS214.6761.4208
100-04-9nonehighnoneCl.C8H10N3148.188-2.0275
1000171-05-0nonenonenoneC27H37O3P440.562-24.592
100031-98-9nonenonehighC12H29O4F3Si4406.696-100.78
1000339-28-5nonenonenoneC14H8N2OBrCl335.588-0.59356
100-91-4nonenonehighC17H25NO3291.393.3475
100-39-0highhighnoneC7H7Br171.037-7.8241
1000018-58-5nonenonenoneC6H4NBr2Cl285.366-3.6
1000017-93-5nonenonenoneC8H5N2O2Cl196.5932.9136
100-38-9nonenonehighC6H15NS133.2580.17671
100-26-5nonenonenoneC7H5NO4167.12-1.5746
100008-36-4nonenonenoneC17H22O2258.36-5.6379
100-11-8lowhighnoneC7H6NO2Br216.034-13.162
100021-79-2nonehighhighC16H32O2.C2H8N2256.428-25.216
100011-01-6nonenonenoneC9H18O2158.24-2.3462
100-66-3highnonehighC7H8O108.14-2.0846
1000-58-4highhighhighC4H8Cl4Si226.006-54.611
10001-51-1nonenonenoneC9H18N2O170.2555.9677
1000339-23-0nonenonenoneC6H5N2O2Br217.022-3.3311
100-68-5nonenonenoneC7H8S124.207-1.735
10000-20-1nonelowhighC12H32N2Si2260.572-64.51