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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
1000160-75-7nonenonelowC14H17O2BS260.164-20.35
100-28-7highlowlowC7H4N2O3164.12-21.552
100-33-4nonenonenoneC19H24N4O2340.426-7.2784
1000-91-5nonenonehighC5H14OSi118.251-35.679
1000-67-5nonenonehighC4H9O4S.Na153.177-10.412
1000339-34-3nonenonenoneC11H12N3OBr282.14-5.9074
100031-98-9nonenonehighC12H29O4F3Si4406.696-100.78
1000269-71-5nonenonehighC12H18N2O2222.287-10.925
100023-32-3highhighnoneCH3O4S.C20H19N2O303.3840.7545
1000-77-7highhighnoneHCl.C6H15NO6S2261.3181.5333
1000269-65-7nonenonenoneC12H19N3205.3040.25629
100009-23-2nonenonehighC17H22226.362-9.7346
10001-51-1nonenonenoneC9H18N2O170.2555.9677
1000017-92-4nonenonenoneC6H4NBr2Cl285.366-3.6
100-61-8highnonenoneC7H9N107.155-0.23765
1000339-23-0nonenonenoneC6H5N2O2Br217.022-3.3311
1000018-71-2nonenonehighC14H19N3O4293.322-2.5213
100-62-9lownonenoneC7H7N105.14-1.1924
100031-92-3nonenonehighC10H30OSi4278.691-53.619
1000-57-3highnonelowC6H16SSn238.969-7.4261
100027-90-5highhighnoneC20H26N2Cl2.HCl.HCl365.3464.1664
100-57-2highlowlowC6H6OHg294.703-2.3891
100007-55-4nonenonenoneC35H39O19763.676-1.2907
100-16-3lowhighnoneC6H7N3O2153.141-9.8627
100-54-9nonenonenoneC6H4N2104.112-6.0498
100-92-5nonenonenoneC11H17N163.2631.1672
1000-90-4nonenonenoneZn.C4H7OS2.C4H7OS2135.231-2.7683
100008-36-4nonenonenoneC17H22O2258.36-5.6379
100-41-4highhighhighC8H10106.167-2.68
100009-01-6nonenonenoneC15H13N3O3283.286-2.3895
10003-69-7nonenonenoneC10H14O8S4390.4770.2775
10001-43-1nonenonenoneC15H18N6O2314.3484.1828
100-68-5nonenonenoneC7H8S124.207-1.735
100020-34-6nonenonenoneC13H18S2238.418-0.23079
100005-79-6nonenonenoneC12H9NS199.276-2.6106
100-29-8nonenonenoneC8H9NO3167.163-8.928
100002-29-7nonenonenoneC12H18N2O3238.2862.8956
100-48-1nonenonenoneC6H4N2104.112-6.0498
1000289-40-6nonenonenoneC7H4N2Br2S307.997-2.2608
1000018-49-4nonenonenoneC14H19NO5S313.3732.5797
100004-78-2nonenonenoneC16H11NO2249.268-1.5746
100-63-0highhighnoneC6H8N2108.144-4.3224
1000198-80-0nonenonenoneC11H14NF179.237-0.04876
100016-73-7highhighhighC6H5OCl.C10H16O.CH2O152.236-3.7075
10001-13-5nonenonehighC12H22N2O210.323.9217
1000-30-2nonenonehighC9H16O140.225-7.4662
1000-05-1nonenonehighC8H26O3Si4282.635-83.299
100-66-3highnonehighC7H8O108.14-2.0846
100005-12-7nonenonelowC11H10NCl191.662.2675
1000-56-2nonenonenoneC3H7O4S.Na139.151-6.9141
100028-43-1nonenonenoneBr.C21H35N2315.523-2.5218
100-21-0highnonehighC8H6O4166.132-1.8442
100-44-7highhighnoneC7H7Cl126.586-2.365
100010-00-2nonenonenoneC20H23NO5357.405-3.7157
1000025-92-2nonenonenoneC20H16N2O2316.359-6.3825
1000010-11-6nonenonenoneC28H44N2O2440.669-21.689
100-46-9nonenonenoneC7H9N107.155-2.0712
1000269-68-0nonenonenoneC14H24N4248.3730.99367
100004-95-3nonenonenoneC13H11NO3229.234-1.3547
100-09-4nonenonenoneC8H8O3152.149-1.597