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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
100-32-3nonenonenoneC12H8N2O4S2308.338-7.3436
1000269-51-1nonenonenoneC13H12NO4B257.052-12.285
100021-84-9highhighhighH3O4P.C18H36O2.C2H8N2284.482-25.216
100009-01-6nonenonenoneC15H13N3O3283.286-2.3895
100-19-6nonenonenoneC8H7NO3165.148-7.0365
100-25-4nonenonenoneC6H4N2O4168.108-7.74
1000269-68-0nonenonenoneC14H24N4248.3730.99367
1000018-71-2nonenonehighC14H19N3O4293.322-2.5213
1000-40-4highnonelowC10H24S2Sn327.143-7.0269
100007-62-3nonenonehighC8H13NO139.197-8.1398
1000339-31-0nonenonehighC12H16NCl209.7190.65299
100031-98-9nonenonehighC12H29O4F3Si4406.696-100.78
100007-54-3nonenonenoneC28H30O13574.533-1.9839
1000120-98-8highnonehighC230H305N67O122P19S197158.06-20.81
1000198-76-4nonenonenoneC11H12NF3215.217-5.8988
100-66-3highnonehighC7H8O108.14-2.0846
1000-91-5nonenonehighC5H14OSi118.251-35.679
100-49-2nonenonenoneC7H14O114.187-9.3679
100004-54-4nonehighnoneC4H8Te183.708-3.9699
100031-76-3nonenonenoneC30H44NO8P577.652-46.719
100-33-4nonenonenoneC19H24N4O2340.426-7.2784
1000339-25-2nonenonenoneC14H8N2OBrF319.133-1.9975
1000068-26-7nonenonenoneC13H15NO4BF279.074-46.077
1000018-25-6nonenonenoneC13H24N2O6S336.408-32.405
100-09-4nonenonenoneC8H8O3152.149-1.597
100012-67-7highhighhighC12H12O5236.222-19.846
1000160-97-3nonenonenoneC24H28N2O3.C11H8O3392.4971.9926
10003-69-7nonenonenoneC10H14O8S4390.4770.2775
100-63-0highhighnoneC6H8N2108.144-4.3224
100-87-8nonenonenoneC7H8O3S172.204-10.732
10001-52-2highhighnoneC11H10N6O3S306.3056.7202
100-45-8nonenonehighC7H9N107.155-10.018
100021-82-7nonenonenoneH3O4P.C18H38N2O298.513-22.282
100-21-0highnonehighC8H6O4166.132-1.8442
100-83-4highnonelowC7H6O2122.123-4.1407
1000-50-6nonenonehighC6H15ClSi150.724-84.768
10000-20-1nonelowhighC12H32N2Si2260.572-64.51
100-93-6highhighhighC19H18N2O2S338.43-12.848
1000025-93-3nonenonenoneC20H17NO4335.358-1.6731
100008-84-2nonenonenoneC22H14N2O2338.3653.1859
10000-51-8nonenonenoneC14H15NO3245.2770.10503
1000339-23-0nonenonenoneC6H5N2O2Br217.022-3.3311
1000018-58-5nonenonenoneC6H4NBr2Cl285.366-3.6
100-23-2nonehighnoneC8H10N2O2166.179-5.0759
1000-86-8nonenonenoneC7H1296.1723-10.397
1000068-23-4nonelownoneC14H18NO5B291.11-44.603
100008-36-4nonenonenoneC17H22O2258.36-5.6379
100028-43-1nonenonenoneBr.C21H35N2315.523-2.5218
100009-88-9nonenonenoneC18H45N7359.604-4.1108
1000-28-8nonenonenoneC6H3OF11300.067-44.343
1000017-97-9nonenonenoneC10H11N3O2205.216-1.3937
1000339-13-8lownonelowC7H10NO4ClS239.678-21.883
100032-79-9nonehighnoneC6H6N3O2Br.HCl232.037-11.653
1000000-13-4highhighhighC21H28O12472.441-0.17986
100-12-9nonenonenoneC8H9NO2151.164-7.7443
1000335-27-2nonenonenoneC10H15N4OCl242.7090.81574
1000289-40-6nonenonenoneC7H4N2Br2S307.997-2.2608
10001-43-1nonenonenoneC15H18N6O2314.3484.1828
1000269-65-7nonenonenoneC12H19N3205.3040.25629
100-56-1highlowlowC6H5ClHg313.149-2.3575