chempirical

Tris(p-isocyanatophenyl) monosulfophosphate

C21H12N3O6PSCAS 4151-51-3465.38 g/mol

Open in Covalent MOL file
ONOPSONOONO
Isocyanate

Properties

Molecular formula
C21H12N3O6PS
Molar mass
465.38 g/mol
Exact mass
465.0184 Da
Melting point
84–86 °C
logP
5.35Crippen estimate
Polar surface area
116.0 Ų
H-bond donors / acceptors
0 / 10
Rotatable bonds
9

Identifiers

CAS number
4151-51-3
SMILES
O=C=Nc1ccc(OP(=S)(Oc2ccc(N=C=O)cc2)Oc2ccc(N=C=O)cc2)cc1
InChIKey
KGLSETWPYVUTQX-UHFFFAOYSA-N
InChI
InChI=1S/C21H12N3O6PS/c25-13-22-16-1-7-19(8-2-16)28-31(32,29-20-9-3-17(4-10-20)23-14-26)30-21-11-5-18(6-12-21)24-15-27/h1-12H

Weigh it out

Type any one amount. The others follow from the molar mass.

Names and synonyms

10 names
  • Phenol, 4-isocyanato-, 1,1′,1′′-phosphorothioate
  • Isocyanic acid, p-hydroxyphenyl ester, phosphorothioate (3:1) (ester)
  • Phosphorothioic acid, O,O,O-tris(p-isocyanatophenyl) ester
  • Phenol, 4-isocyanato-, phosphorothioate (3:1) (ester)
  • Phenol, p-isocyanato-, phosphorothioate (3:1) (ester)
  • Thiophosphoric acid tris(p-isocyanatophenyl ester)
  • Tris(4-isocyanatophenyl) thiophosphate
  • Tris(p-isocyanatophenyl) thiophosphate
  • Tri(4-phenyl isocyanate) thiophosphate
  • JQ 4

Work with Tris(p-isocyanatophenyl) monosulfophosphate

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

P-Phenylene diisocyanate104-49-456 % similar 4-Methoxyphenyl isocyanate5416-93-355 % similar 1-Ethoxy-4-isocyanatobenzene32459-62-450 % similar 4-(Trifluoromethoxy)phenyl isocyanate35037-73-150 % similar 4-Chlorophenyl isocyanate104-12-147 % similar Methylene diphenyl diisocyanate101-68-845 % similar 4-Fluorophenyl isocyanate1195-45-545 % similar 4,4′,4′′-Triphenylmethane triisocyanate2422-91-545 % similar

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

Elsewhere

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