chempirical

Pyraclofos

C14H18ClN2O3PSCAS 77458-01-6360.79 g/mol

Open in Covalent MOL file
SPOOONNCl
Aryl halide

Properties

Molecular formula
C14H18ClN2O3PS
Molar mass
360.79 g/mol
Exact mass
360.0464 Da
logP
5.19Crippen estimate
Polar surface area
53.4 Ų
H-bond donors / acceptors
0 / 5
Rotatable bonds
8

Identifiers

CAS number
77458-01-6
SMILES
CCCSP(=O)(OCC)Oc1cnn(-c2ccc(Cl)cc2)c1
InChIKey
QHGVXILFMXYDRS-UHFFFAOYSA-N
InChI
InChI=1S/C14H18ClN2O3PS/c1-3-9-22-21(18,19-4-2)20-14-10-16-17(11-14)13-7-5-12(15)6-8-13/h5-8,10-11H,3-4,9H2,1-2H3

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Names and synonyms

6 names
  • Phosphorothioic acid, O-[1-(4-chlorophenyl)-1H-pyrazol-4-yl] O-ethyl S-propyl ester
  • TIA 230
  • Boltage
  • Voltage
  • Voltage 50EC
  • Voltage (pesticide)

Work with Pyraclofos

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

Profenofos41198-08-745 % similar Prothiofos34643-46-438 % similar Ethoprophos13194-48-436 % similar Diethyl P-[(4-chlorophenyl)methyl]phosphonate39225-17-734 % similar Carbophenothion786-19-632 % similar Ethyl 1-(4-chlorophenyl)-5-(trifluoromethyl)-1H-pyrazole-4-carboxylate112055-36-431 % similar Vg (nerve agent)78-53-531 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Elsewhere

PubChem CAS Common Chemistry NIST WebBook