Chemical : Sulfuric acid, monomethyl ester, potassium salt
Casrn : 562-54-9 |
MolName : Sulfuric acid, monomethyl ester, potassium salt |
MolecularFormula : K.CH3O4S |
Smiles : COS([O-])(=O)=O.[K+] |
InChI : InChI=1S/CH4O4S.K/c1-5-6(2,3)4;/h1H3,(H,2,3,4);/q;+1/p-1 |
InChIK : WBGWGHYJIFOATF-UHFFFAOYSA-M |
CanonicalSyTyLFy : b1cad05564848642 |
TotalMolweight : 150.195 |
Molweight : 111.097 |
MonoisotopicMass : 110.975205 |
CLogP : -3.2182 |
CLogS : 0.969 |
H Acceptors : 4 |
TotalSurfaceArea : 71.87 |
Relative PSA : 0.73549 |
PolarSurfaceArea : 74.81 |
Druglikeness : -5.564 |
Mutagenic : low |
Tumorigenic : low |
Reproductive Effective : low |
Irritant : low |
Nasty Functions : alkyl sulfonate/sulfate type |
Shape Index : 0.66667 |
Molecula Flexibility : 0.58241 |
Molecular Complexity : 0.97296 |
Fragments : 2 |
Non HAtoms : 6 |
NonCHAtoms : 5 |
Electronegative Atoms : 5 |
Rotatable Bond : 1 |
Sp3Atoms : 4 |
Symmetricatoms : 1 |
AcidicOxygens : 1 |
StereoCon : |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100004-94-2 | none | none | none | C13H11NO2 | 213.235 | -1.5864 |
| 100-15-2 | none | high | none | C7H8N2O2 | 152.153 | -5.7806 |
| 100010-21-7 | none | none | none | C14H21NO | 219.327 | -4.2999 |
| 100005-01-4 | none | none | high | C8H21BrSSi2 | 285.397 | -52.815 |
| 100-14-1 | high | high | low | C7H6NO2Cl | 171.583 | -7.5061 |
| 100-25-4 | none | none | none | C6H4N2O4 | 168.108 | -7.74 |
| 100-39-0 | high | high | none | C7H7Br | 171.037 | -7.8241 |
| 1000025-59-1 | none | none | none | C14H11O3Cl | 262.691 | -1.449 |
| 100-00-5 | none | none | none | C6H4NO2Cl | 157.556 | -7.4592 |
| 100-06-1 | none | none | none | C9H10O2 | 150.176 | -1.6836 |
| 10003-94-8 | none | none | none | C9H16N2O18P4 | 564.118 | -31.509 |
| 1000339-24-1 | none | none | none | C7H4NOF | 137.113 | -7.3916 |
| 1000269-71-5 | none | none | high | C12H18N2O2 | 222.287 | -10.925 |
| 100-45-8 | none | none | high | C7H9N | 107.155 | -10.018 |
| 100-20-9 | high | none | low | C8H4O2Cl2 | 203.024 | -10.706 |
| 1000-83-5 | low | high | high | C2H6N2OS | 106.149 | -2.264 |
| 100021-81-6 | none | none | none | H3O4P.C20H42N2O | 326.566 | -22.282 |
| 1000-68-6 | none | none | none | C3H9NO3S2 | 171.24 | -3.0843 |
| 1000284-35-4 | none | none | high | C16H24O4 | 280.363 | -11.936 |
| 1000-40-4 | high | none | low | C10H24S2Sn | 327.143 | -7.0269 |
| 1000018-58-5 | none | none | none | C6H4NBr2Cl | 285.366 | -3.6 |
| 100005-44-5 | high | none | low | C7H5O2ClS | 188.634 | -11.771 |
| 100-53-8 | none | high | high | C7H8S | 124.207 | -6.3177 |
| 1000018-13-2 | none | none | none | C11H14NO2Br | 272.141 | -5.4951 |
| 1000-05-1 | none | none | high | C8H26O3Si4 | 282.635 | -83.299 |
| 10002-37-6 | none | none | none | C9H16N2O | 168.239 | -3.8085 |
| 100007-57-6 | none | none | none | C72H113N19O24S6 | 1821.19 | -13.821 |
| 1000-91-5 | none | none | high | C5H14OSi | 118.251 | -35.679 |
| 100-91-4 | none | none | high | C17H25NO3 | 291.39 | 3.3475 |
| 100-99-2 | none | none | low | C12H27Al | 198.328 | -22.009 |
| 100005-68-3 | none | none | none | C13H12O4 | 232.234 | -4.9451 |
| 100-18-5 | none | none | none | C12H18 | 162.275 | -2.5088 |
| 100033-12-3 | none | none | none | C11H10N3O2Br | 296.123 | -13.354 |
| 100003-85-8 | high | high | none | C13H8N2OCl2S | 311.192 | 1.0858 |
| 10-13-2009 | none | none | none | C15H14O5 | 274.271 | -1.4702 |
| 100-10-7 | none | high | high | C9H11NO | 149.192 | -1.8715 |
| 1000018-70-1 | none | none | none | C15H18N2O6 | 322.316 | -6.5762 |
| 100-82-3 | none | none | none | C7H8NF | 125.146 | -3.4112 |
| 100-33-4 | none | none | none | C19H24N4O2 | 340.426 | -7.2784 |
| 100017-22-9 | high | high | high | C5H8O2 | 100.117 | -8.1063 |
| 1000339-36-5 | none | none | none | C16H19NO3S | 305.397 | -3.4866 |
| 100-26-5 | none | none | none | C7H5NO4 | 167.12 | -1.5746 |
| 1000017-93-5 | none | none | none | C8H5N2O2Cl | 196.593 | 2.9136 |
| 100-79-8 | none | low | none | C6H12O3 | 132.158 | -9.8672 |
| 1000289-40-6 | none | none | none | C7H4N2Br2S | 307.997 | -2.2608 |
| 100-05-0 | none | none | none | Cl.C6H4N3O2 | 150.117 | -9.1371 |
| 100027-90-5 | high | high | none | C20H26N2Cl2.HCl.HCl | 365.346 | 4.1664 |
| 1000339-45-6 | none | none | high | C8H14O2F2 | 180.193 | -28.199 |
| 10002-30-9 | none | none | none | C12H9NOS | 215.275 | 0.083087 |
| 1000339-23-0 | none | none | none | C6H5N2O2Br | 217.022 | -3.3311 |
| 100004-95-3 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 100007-55-4 | none | none | none | C35H39O19 | 763.676 | -1.2907 |
| 1000018-71-2 | none | none | high | C14H19N3O4 | 293.322 | -2.5213 |
| 1000160-97-3 | none | none | none | C24H28N2O3.C11H8O3 | 392.497 | 1.9926 |
| 100021-46-3 | none | none | none | C9H11NO2 | 165.191 | -3.1955 |
| 100-65-2 | high | none | none | C6H7NO | 109.128 | -1.548 |
| 1000068-25-6 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 100-89-0 | none | none | low | C18H36O6B2 | 370.1 | -16.157 |
| 100-83-4 | high | none | low | C7H6O2 | 122.123 | -4.1407 |
| 1000339-28-5 | none | none | none | C14H8N2OBrCl | 335.588 | -0.59356 |