[2-(4-chlorophenyl)-5-phenacylsulfanyl-1,3-oxazol-4-yl]-triphenylphosphanium

C35H26ClNO2PS+ — CID 45129079

IUPAC[2-(4-chlorophenyl)-5-phenacylsulfanyl-1,3-oxazol-4-yl]-triphenylphosphanium
SMILESO=C(CSc1oc(-c2ccc(Cl)cc2)nc1[P+](c1ccccc1)(c1ccccc1)c1ccccc1)c1ccccc1
InChIInChI=1S/C35H26ClNO2PS/c36-28-23-21-27(22-24-28)33-37-34(35(39-33)41-25-32(38)26-13-5-1-6-14-26)40(29-15-7-2-8-16-29,30-17-9-3-10-18-30)31-19-11-4-12-20-31/h1-24H,25H2/q+1
InChIKeyBILWZAYHBJXXJG-UHFFFAOYSA-N
MW591.09 g/mol
LogP7.59
Rot. Bonds9

About [2-(4-chlorophenyl)-5-phenacylsulfanyl-1,3-oxazol-4-yl]-triphenylphosphanium

[2-(4-chlorophenyl)-5-phenacylsulfanyl-1,3-oxazol-4-yl]-triphenylphosphanium (PubChem CID 45129079) has the molecular formula C35H26ClNO2PS+ and a molecular weight of 591.09 g/mol. Its IUPAC name is [2-(4-chlorophenyl)-5-phenacylsulfanyl-1,3-oxazol-4-yl]-triphenylphosphanium.

Molecular Properties

Compound Name[2-(4-chlorophenyl)-5-phenacylsulfanyl-1,3-oxazol-4-yl]-triphenylphosphanium
PubChem CID45129079
Molecular FormulaC35H26ClNO2PS+
Molecular Weight591.09 g/mol
Exact Mass590.11
IUPAC Name[2-(4-chlorophenyl)-5-phenacylsulfanyl-1,3-oxazol-4-yl]-triphenylphosphanium
SMILESO=C(CSc1oc(-c2ccc(Cl)cc2)nc1[P+](c1ccccc1)(c1ccccc1)c1ccccc1)c1ccccc1
InChIInChI=1S/C35H26ClNO2PS/c36-28-23-21-27(22-24-28)33-37-34(35(39-33)41-25-32(38)26-13-5-1-6-14-26)40(29-15-7-2-8-16-29,30-17-9-3-10-18-30)31-19-11-4-12-20-31/h1-24H,25H2/q+1
InChIKeyBILWZAYHBJXXJG-UHFFFAOYSA-N
XLogP7.59
TPSA43.10 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.09
LogP ≤ 57.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-(4-chlorophenyl)-5-phenacylsulfanyl-1,3-oxazol-4-yl]-triphenylphosphanium?
The IUPAC name of [2-(4-chlorophenyl)-5-phenacylsulfanyl-1,3-oxazol-4-yl]-triphenylphosphanium (CID 45129079) is [2-(4-chlorophenyl)-5-phenacylsulfanyl-1,3-oxazol-4-yl]-triphenylphosphanium.
What is the SMILES notation for [2-(4-chlorophenyl)-5-phenacylsulfanyl-1,3-oxazol-4-yl]-triphenylphosphanium?
The canonical SMILES for [2-(4-chlorophenyl)-5-phenacylsulfanyl-1,3-oxazol-4-yl]-triphenylphosphanium is O=C(CSc1oc(-c2ccc(Cl)cc2)nc1[P+](c1ccccc1)(c1ccccc1)c1ccccc1)c1ccccc1.
What is the InChIKey of [2-(4-chlorophenyl)-5-phenacylsulfanyl-1,3-oxazol-4-yl]-triphenylphosphanium?
The InChIKey is BILWZAYHBJXXJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H26ClNO2PS/c36-28-23-21-27(22-24-28)33-37-34(35(39-33)41-25-32(38)26-13-5-1-6-14-26)40(29-15-7-2-8-16-29,30-17-9-3-10-18-30)31-19-11-4-12-20-31/h1-24H,25H2/q+1.
What are the key properties of [2-(4-chlorophenyl)-5-phenacylsulfanyl-1,3-oxazol-4-yl]-triphenylphosphanium?
[2-(4-chlorophenyl)-5-phenacylsulfanyl-1,3-oxazol-4-yl]-triphenylphosphanium has a molecular weight of 591.09 g/mol, XLogP of 7.59, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-chlorophenyl)-5-phenacylsulfanyl-1,3-oxazol-4-yl]-triphenylphosphanium is sourced from PubChem (CID 45129079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).