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7739 61 9 | Cheminformatics

Chemical : Potassium octadecyl sulphate

Casrn : 7739-61-9

MolName : Potassium octadecyl sulphate

MolecularFormula : K.C18H37O4S

Smiles : CCCCCCCCCCCCCCCCCCOS([O-])(=O)=O.[K+]

InChI : InChI=1S/C18H38O4S.K/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-23(19,20)21;/h2-18H2,1H3,(H,19,20,21);/q;+1/p-1

InChIK : PFMVLFSAAABWQD-UHFFFAOYSA-M

CanonicalSyTyLFy : b04146fc38b380b

TotalMolweight : 388.652

Molweight : 349.554

MonoisotopicMass : 349.241255

CLogP : 4.4585

CLogS : -3.651

H Acceptors : 4

TotalSurfaceArea : 305.79

Relative PSA : 0.17286

PolarSurfaceArea : 74.81

Druglikeness : -25.712

Mutagenic : none

Tumorigenic : none

Reproductive Effective : none

Irritant : none

Nasty Functions : alkyl sulfonate/sulfate type

Shape Index : 0.91304

Molecula Flexibility : 0.53153

Molecular Complexity : 0.42796

Fragments : 2

Non HAtoms : 23

NonCHAtoms : 5

Electronegative Atoms : 5

Rotatable Bond : 18

Sp3Atoms : 21

Symmetricatoms : 1

AcidicOxygens : 1

StereoCon :

CAS Number Mutagenic Tumorigenic Irritant Molecule Formula Mol Weight Druglikeness
1000018-10-9nonenonenoneC7H8N2OBr2295.962-5.2121
1000018-40-5lowhighnoneC11H16N2O2S240.3261.4856
1000-16-4nonenonenoneC13H30NO3P279.359-34.244
1000-40-4highnonelowC10H24S2Sn327.143-7.0269
100010-02-4nonenonenoneC14H23NO221.343-6.1109
10001-43-1nonenonenoneC15H18N6O2314.3484.1828
100-45-8nonenonehighC7H9N107.155-10.018
100-97-0highhighhighC6H12N4140.1891.5849
100004-93-1nonehighnoneC16H11NO2249.268-1.5746
100013-07-8nonenonenoneC18H32B.Li259.263-11.013
1000058-38-7nonenonenoneC11H12N2O2204.228-4.6529
1000339-30-9nonenonenoneC8H10N3Cl183.6412.1
100008-84-2nonenonenoneC22H14N2O2338.3653.1859
100005-12-7nonenonelowC11H10NCl191.662.2675
100020-83-5nonenonelowC7H11O3B153.972-20.814
100-86-7nonenonenoneC10H14O150.22-2.4187
100-76-5nonenonehighC7H13N111.1873.5517
100-18-5nonenonenoneC12H18162.275-2.5088
100004-79-3nonenonenoneC13H11NO2213.235-1.5864
1000018-21-2nonenonenoneC17H25N3O6S399.467-41.344
100-56-1highlowlowC6H5ClHg313.149-2.3575
1000-00-6nonenonehighC10H26OSi2218.487-62.76
100-22-1highhighnoneC10H16N2164.2510.40939
100005-68-3nonenonenoneC13H12O4232.234-4.9451
100-50-5nonenonehighC7H10O110.155-9.6048
10001-30-6nonenonenoneC17H14O4282.294-0.8408
1000-78-8highlownoneC11H24N2184.326-10.254
100031-98-9nonenonehighC12H29O4F3Si4406.696-100.78
100-38-9nonenonehighC6H15NS133.2580.17671
1000018-23-4nonenonenoneC12H17N3O3251.2852.8124
100-26-5nonenonenoneC7H5NO4167.12-1.5746
100-70-9nonenonenoneC6H4N2104.112-6.0498
100-23-2nonehighnoneC8H10N2O2166.179-5.0759
1000-30-2nonenonehighC9H16O140.225-7.4662
100027-33-6nonenonenoneI.C21H27N2O323.4583.6949
1000296-70-7nonenonenoneC19H27NO7S3477.6213.1322
10-00-4nonenonenoneC28H34O8498.57-4.8409
1000025-93-3nonenonenoneC20H17NO4335.358-1.6731
1000018-52-9nonenonenoneC11H12N2O2S2268.361.3179
100009-88-9nonenonenoneC18H45N7359.604-4.1108
100003-85-8highhighnoneC13H8N2OCl2S311.1921.0858
10001-13-5nonenonehighC12H22N2O210.323.9217
1000269-68-0nonenonenoneC14H24N4248.3730.99367
100004-81-7nonenonenoneC13H11NO3229.234-1.3547
1000339-27-4nonenonenoneC14H8N3O3Br346.14-5.8142
1000339-23-0nonenonenoneC6H5N2O2Br217.022-3.3311
100011-00-5nonenonenoneC15H24O2236.354-18.044
10001-51-1nonenonenoneC9H18N2O170.2555.9677
1000-84-6nonenonehighC4H9NO87.1215-6.3779
1000-70-0nonelowhighC7H18N2Si2186.406-43.673
100008-36-4nonenonenoneC17H22O2258.36-5.6379
10003-73-3nonenonenoneHCl.C7H10N2122.17-2.0712
100-14-1highhighlowC7H6NO2Cl171.583-7.5061
100-48-1nonenonenoneC6H4N2104.112-6.0498
100032-79-9nonehighnoneC6H6N3O2Br.HCl232.037-11.653
1000-63-1nonenonehighC8H18O130.23-19.78
1000339-31-0nonenonehighC12H16NCl209.7190.65299
1000018-71-2nonenonehighC14H19N3O4293.322-2.5213
100-13-0nonenonelowC8H7NO2149.149-10.212
1000269-71-5nonenonehighC12H18N2O2222.287-10.925