[2-(2,4-dichlorophenyl)-5-ethylsulfanyl-1,3-oxazol-4-yl]-triphenylphosphanium

C29H23Cl2NOPS+ — CID 3091241

IUPAC[2-(2,4-dichlorophenyl)-5-ethylsulfanyl-1,3-oxazol-4-yl]-triphenylphosphanium
SMILESCCSc1oc(-c2ccc(Cl)cc2Cl)nc1[P+](c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C29H23Cl2NOPS/c1-2-35-29-28(32-27(33-29)25-19-18-21(30)20-26(25)31)34(22-12-6-3-7-13-22,23-14-8-4-9-15-23)24-16-10-5-11-17-24/h3-20H,2H2,1H3/q+1
InChIKeyVFQGDZQLMRDKFZ-UHFFFAOYSA-N
MW535.46 g/mol
LogP7.38
Rot. Bonds7

About [2-(2,4-dichlorophenyl)-5-ethylsulfanyl-1,3-oxazol-4-yl]-triphenylphosphanium

[2-(2,4-dichlorophenyl)-5-ethylsulfanyl-1,3-oxazol-4-yl]-triphenylphosphanium (PubChem CID 3091241) has the molecular formula C29H23Cl2NOPS+ and a molecular weight of 535.46 g/mol. Its IUPAC name is [2-(2,4-dichlorophenyl)-5-ethylsulfanyl-1,3-oxazol-4-yl]-triphenylphosphanium.

Molecular Properties

Compound Name[2-(2,4-dichlorophenyl)-5-ethylsulfanyl-1,3-oxazol-4-yl]-triphenylphosphanium
PubChem CID3091241
Molecular FormulaC29H23Cl2NOPS+
Molecular Weight535.46 g/mol
Exact Mass534.06
IUPAC Name[2-(2,4-dichlorophenyl)-5-ethylsulfanyl-1,3-oxazol-4-yl]-triphenylphosphanium
SMILESCCSc1oc(-c2ccc(Cl)cc2Cl)nc1[P+](c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C29H23Cl2NOPS/c1-2-35-29-28(32-27(33-29)25-19-18-21(30)20-26(25)31)34(22-12-6-3-7-13-22,23-14-8-4-9-15-23)24-16-10-5-11-17-24/h3-20H,2H2,1H3/q+1
InChIKeyVFQGDZQLMRDKFZ-UHFFFAOYSA-N
XLogP7.38
TPSA26.03 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.46
LogP ≤ 57.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[2-(2,4-Dichlorophenyl)-5-(dimethylamino)-1,3-oxazol-4-yl]-triphenylphosphanium iodide
CID 2830111
[2-(2,4-Dichlorophenyl)-5-(dimethylamino)-1,3-oxazol-4-yl]-triphenylphosphanium
CID 2830112
[2-(4-Chlorophenyl)-5-phenacylsulfanyl-1,3-oxazol-4-yl]-triphenylphosphanium
CID 45129079
(2-(2,4-Dichlorophenyl)-5-(methylthio)oxazol-4-yl)triphenylphosphonium iodide
CID 44656821
(5-Ethylsulfanyl-2-phenyl-1,3-oxazol-4-yl)-triphenylphosphanium iodide
CID 2830303
(5-Methylsulfanyl-2-phenyl-oxazol-4-YL)-triphenyl-phosphonium, iodide
CID 126959158
[5-(Methylsulfanyl)-2-phenyl-1,3-oxazol-4-yl](triphenyl)phosphanium iodide
CID 44659543
5-Methylthio-2-phenyl-1,3-oxazol-4-yl-(triphenyl)phosphonium iodide
CID 12489508
5-Methylthio-2-phenyl-1,3-oxazol-4-yl(triphenyl)-phosphonium perchlorate
CID 12995343
Chloro-(5-methylsulfanyl-2-phenyl-1,3-oxazol-4-yl)-triphenyl-lambda5-phosphane
CID 134920872
(5-Methylsulfanyl-2-phenyl-1,3-oxazol-4-yl)-triphenylphosphanium chloride
CID 176442206
[5-(Methylsulfanyl)-2-phenyl-1,3-oxazol-4-yl](triphenyl)phosphonium
CID 3471943

Frequently Asked Questions

What is the IUPAC name of [2-(2,4-dichlorophenyl)-5-ethylsulfanyl-1,3-oxazol-4-yl]-triphenylphosphanium?
The IUPAC name of [2-(2,4-dichlorophenyl)-5-ethylsulfanyl-1,3-oxazol-4-yl]-triphenylphosphanium (CID 3091241) is [2-(2,4-dichlorophenyl)-5-ethylsulfanyl-1,3-oxazol-4-yl]-triphenylphosphanium.
What is the SMILES notation for [2-(2,4-dichlorophenyl)-5-ethylsulfanyl-1,3-oxazol-4-yl]-triphenylphosphanium?
The canonical SMILES for [2-(2,4-dichlorophenyl)-5-ethylsulfanyl-1,3-oxazol-4-yl]-triphenylphosphanium is CCSc1oc(-c2ccc(Cl)cc2Cl)nc1[P+](c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of [2-(2,4-dichlorophenyl)-5-ethylsulfanyl-1,3-oxazol-4-yl]-triphenylphosphanium?
The InChIKey is VFQGDZQLMRDKFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23Cl2NOPS/c1-2-35-29-28(32-27(33-29)25-19-18-21(30)20-26(25)31)34(22-12-6-3-7-13-22,23-14-8-4-9-15-23)24-16-10-5-11-17-24/h3-20H,2H2,1H3/q+1.
What are the key properties of [2-(2,4-dichlorophenyl)-5-ethylsulfanyl-1,3-oxazol-4-yl]-triphenylphosphanium?
[2-(2,4-dichlorophenyl)-5-ethylsulfanyl-1,3-oxazol-4-yl]-triphenylphosphanium has a molecular weight of 535.46 g/mol, XLogP of 7.38, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,4-dichlorophenyl)-5-ethylsulfanyl-1,3-oxazol-4-yl]-triphenylphosphanium is sourced from PubChem (CID 3091241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).