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1000 67 5 | Cheminformatics

Chemical : Sulfuric acid, monobutyl ester, sodium salt

Casrn : 1000-67-5

MolName : Sulfuric acid, monobutyl ester, sodium salt

MolecularFormula : C4H9O4S.Na

Smiles : CCCCOS([O-])(=O)=O.[Na+]

InChI : InChI=1S/C4H10O4S.Na/c1-2-3-4-8-9(5,6)7;/h2-4H2,1H3,(H,5,6,7);/q;+1/p-1

InChIK : NGDIAZZSCVVCEW-UHFFFAOYSA-M

CanonicalSyTyLFy : 82e394d53749ecab

TotalMolweight : 176.167

Molweight : 153.177

MonoisotopicMass : 153.022155

CLogP : -1.9031

CLogS : 0.129

H Acceptors : 4

TotalSurfaceArea : 113.15

Relative PSA : 0.46717

PolarSurfaceArea : 74.81

Druglikeness : -10.412

Mutagenic : none

Tumorigenic : none

Reproductive Effective : none

Irritant : high

Nasty Functions : alkyl sulfonate/sulfate type

Shape Index : 0.77778

Molecula Flexibility : 0.65521

Molecular Complexity : 0.54931

Fragments : 2

Non HAtoms : 9

NonCHAtoms : 5

Electronegative Atoms : 5

Rotatable Bond : 4

Sp3Atoms : 7

Symmetricatoms : 1

AcidicOxygens : 1

StereoCon :

CAS Number Mutagenic Tumorigenic Irritant Molecule Formula Mol Weight Druglikeness
100018-96-0highhighnoneC20H39O2I438.428-31.232
10-18-2004nonenonenoneC6H8OS2160.261-3.1913
100009-23-2nonenonehighC17H22226.362-9.7346
100005-68-3nonenonenoneC13H12O4232.234-4.9451
100-15-2nonehighnoneC7H8N2O2152.153-5.7806
10001-30-6nonenonenoneC17H14O4282.294-0.8408
100-49-2nonenonenoneC7H14O114.187-9.3679
100028-43-1nonenonenoneBr.C21H35N2315.523-2.5218
1000269-68-0nonenonenoneC14H24N4248.3730.99367
100-55-0nonenonenoneC6H7NO109.128-1.9045
100-56-1highlowlowC6H5ClHg313.149-2.3575
100-82-3nonenonenoneC7H8NF125.146-3.4112
1000018-22-3nonenonenoneC16H22N3O4Br400.272-33.051
1000304-40-4nonenonenoneC11H17NO179.2622.2651
100-57-2highlowlowC6H6OHg294.703-2.3891
1000335-27-2nonenonenoneC10H15N4OCl242.7090.81574
1000339-52-5nonenonenoneC7H3N2O2F166.111-12.761
1000-67-5nonenonehighC4H9O4S.Na153.177-10.412
100007-40-7nonenonenoneC31H42N4O7582.695-0.42167
1000018-23-4nonenonenoneC12H17N3O3251.2852.8124
1000018-48-3nonenonenoneC12H15NO4S269.321.5148
100-51-6highhighhighC7H8O108.14-2.2456
1000339-30-9nonenonenoneC8H10N3Cl183.6412.1
1000017-93-5nonenonenoneC8H5N2O2Cl196.5932.9136
100031-98-9nonenonehighC12H29O4F3Si4406.696-100.78
100-94-7nonenonenoneCl.C16H20N226.342-1.9788
100003-81-4highhighnoneC8H7N2OClS214.6761.4208
1000284-53-6nonenonehighC18H36O2284.482-15.583
1000058-38-7nonenonenoneC11H12N2O2204.228-4.6529
1000269-51-1nonenonenoneC13H12NO4B257.052-12.285
1000269-71-5nonenonehighC12H18N2O2222.287-10.925
100-87-8nonenonenoneC7H8O3S172.204-10.732
100004-92-0nonenonenoneC16H11NO2249.268-1.5746
100-18-5nonenonenoneC12H18162.275-2.5088
100-89-0nonenonelowC18H36O6B2370.1-16.157
100-58-3nonenonenoneBr.C6H5Mg101.411-2.3575
10003-95-9nonenonenoneC10H18N2O17P4562.146-25.989
1000025-92-2nonenonenoneC20H16N2O2316.359-6.3825
100027-33-6nonenonenoneI.C21H27N2O323.4583.6949
1000339-23-0nonenonenoneC6H5N2O2Br217.022-3.3311
100004-94-2nonenonenoneC13H11NO2213.235-1.5864
10-31-2001nonenonenoneC21H28NO6P421.428-10.542
100002-29-7nonenonenoneC12H18N2O3238.2862.8956
100027-90-5highhighnoneC20H26N2Cl2.HCl.HCl365.3464.1664
10003-73-3nonenonenoneHCl.C7H10N2122.17-2.0712
10001-46-4nonenonenoneC9H11N3O3209.2041.9565
100-14-1highhighlowC7H6NO2Cl171.583-7.5061
10002-97-8nonenonenoneC18H30O2278.4340.24997
100-53-8nonehighhighC7H8S124.207-6.3177
100-97-0highhighhighC6H12N4140.1891.5849
100031-92-3nonenonehighC10H30OSi4278.691-53.619
100021-81-6nonenonenoneH3O4P.C20H42N2O326.566-22.282
1000018-13-2nonenonenoneC11H14NO2Br272.141-5.4951
1000269-65-7nonenonenoneC12H19N3205.3040.25629
1000339-27-4nonenonenoneC14H8N3O3Br346.14-5.8142
10-00-4nonenonenoneC28H34O8498.57-4.8409
100007-54-3nonenonenoneC28H30O13574.533-1.9839
1000-63-1nonenonehighC8H18O130.23-19.78
1000-57-3highnonelowC6H16SSn238.969-7.4261
1000339-33-2nonenonenoneC10H11NClF199.6550.76