[2-(fluoromethyl)-5-sulfanyl-1,3-oxazol-4-yl]-triphenylphosphanium

C22H18FNOPS+ — CID 3089965

IUPAC[2-(fluoromethyl)-5-sulfanyl-1,3-oxazol-4-yl]-triphenylphosphanium
SMILESFCc1nc([P+](c2ccccc2)(c2ccccc2)c2ccccc2)c(S)o1
InChIInChI=1S/C22H17FNOPS/c23-16-20-24-21(22(27)25-20)26(17-10-4-1-5-11-17,18-12-6-2-7-13-18)19-14-8-3-9-15-19/h1-15H,16H2/p+1
InChIKeyDAXSURQRTVOXDW-UHFFFAOYSA-O
MW394.43 g/mol
LogP4.05
Rot. Bonds5

About [2-(fluoromethyl)-5-sulfanyl-1,3-oxazol-4-yl]-triphenylphosphanium

[2-(fluoromethyl)-5-sulfanyl-1,3-oxazol-4-yl]-triphenylphosphanium (PubChem CID 3089965) has the molecular formula C22H18FNOPS+ and a molecular weight of 394.43 g/mol. Its IUPAC name is [2-(fluoromethyl)-5-sulfanyl-1,3-oxazol-4-yl]-triphenylphosphanium.

Molecular Properties

Compound Name[2-(fluoromethyl)-5-sulfanyl-1,3-oxazol-4-yl]-triphenylphosphanium
PubChem CID3089965
Molecular FormulaC22H18FNOPS+
Molecular Weight394.43 g/mol
Exact Mass394.08
IUPAC Name[2-(fluoromethyl)-5-sulfanyl-1,3-oxazol-4-yl]-triphenylphosphanium
SMILESFCc1nc([P+](c2ccccc2)(c2ccccc2)c2ccccc2)c(S)o1
InChIInChI=1S/C22H17FNOPS/c23-16-20-24-21(22(27)25-20)26(17-10-4-1-5-11-17,18-12-6-2-7-13-18)19-14-8-3-9-15-19/h1-15H,16H2/p+1
InChIKeyDAXSURQRTVOXDW-UHFFFAOYSA-O
XLogP4.05
TPSA26.03 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.43
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-(fluoromethyl)-5-sulfanyl-1,3-oxazol-4-yl]-triphenylphosphanium?
The IUPAC name of [2-(fluoromethyl)-5-sulfanyl-1,3-oxazol-4-yl]-triphenylphosphanium (CID 3089965) is [2-(fluoromethyl)-5-sulfanyl-1,3-oxazol-4-yl]-triphenylphosphanium.
What is the SMILES notation for [2-(fluoromethyl)-5-sulfanyl-1,3-oxazol-4-yl]-triphenylphosphanium?
The canonical SMILES for [2-(fluoromethyl)-5-sulfanyl-1,3-oxazol-4-yl]-triphenylphosphanium is FCc1nc([P+](c2ccccc2)(c2ccccc2)c2ccccc2)c(S)o1.
What is the InChIKey of [2-(fluoromethyl)-5-sulfanyl-1,3-oxazol-4-yl]-triphenylphosphanium?
The InChIKey is DAXSURQRTVOXDW-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H17FNOPS/c23-16-20-24-21(22(27)25-20)26(17-10-4-1-5-11-17,18-12-6-2-7-13-18)19-14-8-3-9-15-19/h1-15H,16H2/p+1.
What are the key properties of [2-(fluoromethyl)-5-sulfanyl-1,3-oxazol-4-yl]-triphenylphosphanium?
[2-(fluoromethyl)-5-sulfanyl-1,3-oxazol-4-yl]-triphenylphosphanium has a molecular weight of 394.43 g/mol, XLogP of 4.05, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(fluoromethyl)-5-sulfanyl-1,3-oxazol-4-yl]-triphenylphosphanium is sourced from PubChem (CID 3089965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).