[2-(4-chlorophenyl)-5-thiocyanato-1,3-oxazol-4-yl]-triphenylphosphanium;perchloric acid

C28H20Cl2N2O5PS+ — CID 126957771

IUPAC[2-(4-chlorophenyl)-5-thiocyanato-1,3-oxazol-4-yl]-triphenylphosphanium;perchloric acid
SMILESN#CSc1oc(-c2ccc(Cl)cc2)nc1[P+](c1ccccc1)(c1ccccc1)c1ccccc1.[O-][Cl+3]([O-])([O-])O
InChIInChI=1S/C28H19ClN2OPS.ClHO4/c29-22-18-16-21(17-19-22)26-31-27(28(32-26)34-20-30)33(23-10-4-1-5-11-23,24-12-6-2-7-13-24)25-14-8-3-9-15-25;2-1(3,4)5/h1-19H;(H,2,3,4,5)/q+1;
InChIKeyZKMCYLMMNZJJIG-UHFFFAOYSA-N
MW598.42 g/mol
LogP2.06
Rot. Bonds6

About [2-(4-chlorophenyl)-5-thiocyanato-1,3-oxazol-4-yl]-triphenylphosphanium;perchloric acid

[2-(4-chlorophenyl)-5-thiocyanato-1,3-oxazol-4-yl]-triphenylphosphanium;perchloric acid (PubChem CID 126957771) has the molecular formula C28H20Cl2N2O5PS+ and a molecular weight of 598.42 g/mol. Its IUPAC name is [2-(4-chlorophenyl)-5-thiocyanato-1,3-oxazol-4-yl]-triphenylphosphanium;perchloric acid.

Molecular Properties

Compound Name[2-(4-chlorophenyl)-5-thiocyanato-1,3-oxazol-4-yl]-triphenylphosphanium;perchloric acid
PubChem CID126957771
Molecular FormulaC28H20Cl2N2O5PS+
Molecular Weight598.42 g/mol
Exact Mass597.02
IUPAC Name[2-(4-chlorophenyl)-5-thiocyanato-1,3-oxazol-4-yl]-triphenylphosphanium;perchloric acid
SMILESN#CSc1oc(-c2ccc(Cl)cc2)nc1[P+](c1ccccc1)(c1ccccc1)c1ccccc1.[O-][Cl+3]([O-])([O-])O
InChIInChI=1S/C28H19ClN2OPS.ClHO4/c29-22-18-16-21(17-19-22)26-31-27(28(32-26)34-20-30)33(23-10-4-1-5-11-23,24-12-6-2-7-13-24)25-14-8-3-9-15-25;2-1(3,4)5/h1-19H;(H,2,3,4,5)/q+1;
InChIKeyZKMCYLMMNZJJIG-UHFFFAOYSA-N
XLogP2.06
TPSA139.23 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500598.42
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

[2-(4-chlorophenyl)-5-(2-phenylhydrazinyl)-1,3-oxazol-4-yl]-triphenylphosphanium perchlorate
CID 45129012
[2-(4-methylphenyl)-5-[[2-(4-methylphenyl)-4-triphenylphosphaniumyl-1,3-oxazol-5-yl]sulfanyl]-1,3-thiazol-4-yl]-triphenylphosphanium;perchloric acid
CID 126957763
(5-methylsulfanyl-2-phenyl-1,3-oxazol-4-yl)-triphenylphosphanium iodide
CID 44659543
[5-methylsulfanyl-2-(5-methylsulfanyl-4-triphenylphosphaniumyl-1,3-oxazol-2-yl)-1,3-oxazol-4-yl]-triphenylphosphanium
CID 3090616
triphenyl-(2-phenyl-5-prop-2-enylsulfanyl-1,3-oxazol-4-yl)phosphanium;hydroiodide
CID 126957790
[2-(4-chlorophenyl)-5-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-1,3-oxazol-4-yl]-triphenylphosphanium
CID 92904907
[2-(4-methylphenyl)-5-prop-2-enylsulfanyl-1,3-oxazol-4-yl]-triphenylphosphanium;hydroiodide
CID 126957740
[2-(4-chlorophenyl)-5-(2,6-dimethylmorpholin-4-yl)-1,3-oxazol-4-yl]-triphenylphosphanium iodide
CID 2795239
[2-(2,4-dichlorophenyl)-5-ethylsulfanyl-1,3-oxazol-4-yl]-triphenylphosphanium
CID 3091241
(5-anilino-2-phenyl-1,3-oxazol-4-yl)-triphenylphosphanium
CID 2830114
2-(4-chlorophenyl)-5-(4-chlorophenyl)sulfanyl-1,3-oxazole-4-carbonitrile
CID 118984599
[5-(4-methylanilino)-2-phenyl-1,3-oxazol-4-yl]-triphenylphosphanium
CID 4173124

Frequently Asked Questions

What is the IUPAC name of [2-(4-chlorophenyl)-5-thiocyanato-1,3-oxazol-4-yl]-triphenylphosphanium;perchloric acid?
The IUPAC name of [2-(4-chlorophenyl)-5-thiocyanato-1,3-oxazol-4-yl]-triphenylphosphanium;perchloric acid (CID 126957771) is [2-(4-chlorophenyl)-5-thiocyanato-1,3-oxazol-4-yl]-triphenylphosphanium;perchloric acid.
What is the SMILES notation for [2-(4-chlorophenyl)-5-thiocyanato-1,3-oxazol-4-yl]-triphenylphosphanium;perchloric acid?
The canonical SMILES for [2-(4-chlorophenyl)-5-thiocyanato-1,3-oxazol-4-yl]-triphenylphosphanium;perchloric acid is N#CSc1oc(-c2ccc(Cl)cc2)nc1[P+](c1ccccc1)(c1ccccc1)c1ccccc1.[O-][Cl+3]([O-])([O-])O.
What is the InChIKey of [2-(4-chlorophenyl)-5-thiocyanato-1,3-oxazol-4-yl]-triphenylphosphanium;perchloric acid?
The InChIKey is ZKMCYLMMNZJJIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H19ClN2OPS.ClHO4/c29-22-18-16-21(17-19-22)26-31-27(28(32-26)34-20-30)33(23-10-4-1-5-11-23,24-12-6-2-7-13-24)25-14-8-3-9-15-25;2-1(3,4)5/h1-19H;(H,2,3,4,5)/q+1;.
What are the key properties of [2-(4-chlorophenyl)-5-thiocyanato-1,3-oxazol-4-yl]-triphenylphosphanium;perchloric acid?
[2-(4-chlorophenyl)-5-thiocyanato-1,3-oxazol-4-yl]-triphenylphosphanium;perchloric acid has a molecular weight of 598.42 g/mol, XLogP of 2.06, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-chlorophenyl)-5-thiocyanato-1,3-oxazol-4-yl]-triphenylphosphanium;perchloric acid is sourced from PubChem (CID 126957771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).