3-[fluoro(triphenylphosphaniumyl)methyl]benzoate;hydrobromide

C26H21BrFO2P — CID 171375740

IUPAC3-[fluoro(triphenylphosphaniumyl)methyl]benzoate;hydrobromide
SMILESBr.O=C([O-])c1cccc(C(F)[P+](c2ccccc2)(c2ccccc2)c2ccccc2)c1
InChIInChI=1S/C26H20FO2P.BrH/c27-25(20-11-10-12-21(19-20)26(28)29)30(22-13-4-1-5-14-22,23-15-6-2-7-16-23)24-17-8-3-9-18-24;/h1-19,25H;1H
InChIKeyREFVEFOREUTYBO-UHFFFAOYSA-N
MW495.33 g/mol
LogP4.59
Rot. Bonds6

About 3-[fluoro(triphenylphosphaniumyl)methyl]benzoate;hydrobromide

3-[fluoro(triphenylphosphaniumyl)methyl]benzoate;hydrobromide (PubChem CID 171375740) has the molecular formula C26H21BrFO2P and a molecular weight of 495.33 g/mol. Its IUPAC name is 3-[fluoro(triphenylphosphaniumyl)methyl]benzoate;hydrobromide.

Molecular Properties

Compound Name3-[fluoro(triphenylphosphaniumyl)methyl]benzoate;hydrobromide
PubChem CID171375740
Molecular FormulaC26H21BrFO2P
Molecular Weight495.33 g/mol
Exact Mass494.04
IUPAC Name3-[fluoro(triphenylphosphaniumyl)methyl]benzoate;hydrobromide
SMILESBr.O=C([O-])c1cccc(C(F)[P+](c2ccccc2)(c2ccccc2)c2ccccc2)c1
InChIInChI=1S/C26H20FO2P.BrH/c27-25(20-11-10-12-21(19-20)26(28)29)30(22-13-4-1-5-14-22,23-15-6-2-7-16-23)24-17-8-3-9-18-24;/h1-19,25H;1H
InChIKeyREFVEFOREUTYBO-UHFFFAOYSA-N
XLogP4.59
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.33
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

benzene-1,3-dicarboxylate;bis(tetraphenylphosphanium)
CID 20544407
bis(benzene-1,3-dicarboxylate);ruthenium(4+)
CID 88500443
cerium(3+) tribenzoate
CID 6452877
copper tribenzoate
CID 158096746
ruthenium(4+) tetrabenzoate
CID 173321421
benzene-1,3-dicarboxylate;lead(2+)
CID 56842371
dimethyl(diphenyl)phosphanium benzoate
CID 18355987
fluoromethane benzoate
CID 162095004
3-phenyl-3-triphenylphosphaniumylpropanoate
CID 11189067
cobalt(3+) tribenzoate
CID 20537733
cadmium benzoate
CID 170839001
benzoate tetrahydrate
CID 18510013

Frequently Asked Questions

What is the IUPAC name of 3-[fluoro(triphenylphosphaniumyl)methyl]benzoate;hydrobromide?
The IUPAC name of 3-[fluoro(triphenylphosphaniumyl)methyl]benzoate;hydrobromide (CID 171375740) is 3-[fluoro(triphenylphosphaniumyl)methyl]benzoate;hydrobromide.
What is the SMILES notation for 3-[fluoro(triphenylphosphaniumyl)methyl]benzoate;hydrobromide?
The canonical SMILES for 3-[fluoro(triphenylphosphaniumyl)methyl]benzoate;hydrobromide is Br.O=C([O-])c1cccc(C(F)[P+](c2ccccc2)(c2ccccc2)c2ccccc2)c1.
What is the InChIKey of 3-[fluoro(triphenylphosphaniumyl)methyl]benzoate;hydrobromide?
The InChIKey is REFVEFOREUTYBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20FO2P.BrH/c27-25(20-11-10-12-21(19-20)26(28)29)30(22-13-4-1-5-14-22,23-15-6-2-7-16-23)24-17-8-3-9-18-24;/h1-19,25H;1H.
What are the key properties of 3-[fluoro(triphenylphosphaniumyl)methyl]benzoate;hydrobromide?
3-[fluoro(triphenylphosphaniumyl)methyl]benzoate;hydrobromide has a molecular weight of 495.33 g/mol, XLogP of 4.59, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[fluoro(triphenylphosphaniumyl)methyl]benzoate;hydrobromide is sourced from PubChem (CID 171375740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).