(6-carboxy-6,6-difluorohexyl)-triphenylphosphanium

C25H26F2O2P+ — CID 21401780

IUPAC(6-carboxy-6,6-difluorohexyl)-triphenylphosphanium
SMILESO=C(O)C(F)(F)CCCCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C25H25F2O2P/c26-25(27,24(28)29)19-11-4-12-20-30(21-13-5-1-6-14-21,22-15-7-2-8-16-22)23-17-9-3-10-18-23/h1-3,5-10,13-18H,4,11-12,19-20H2/p+1
InChIKeyMYBSLSONXCNFPL-UHFFFAOYSA-O
MW427.45 g/mol
LogP5.26
Rot. Bonds10

About (6-carboxy-6,6-difluorohexyl)-triphenylphosphanium

(6-carboxy-6,6-difluorohexyl)-triphenylphosphanium (PubChem CID 21401780) has the molecular formula C25H26F2O2P+ and a molecular weight of 427.45 g/mol. Its IUPAC name is (6-carboxy-6,6-difluorohexyl)-triphenylphosphanium.

Molecular Properties

Compound Name(6-carboxy-6,6-difluorohexyl)-triphenylphosphanium
PubChem CID21401780
Molecular FormulaC25H26F2O2P+
Molecular Weight427.45 g/mol
Exact Mass427.16
IUPAC Name(6-carboxy-6,6-difluorohexyl)-triphenylphosphanium
SMILESO=C(O)C(F)(F)CCCCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C25H25F2O2P/c26-25(27,24(28)29)19-11-4-12-20-30(21-13-5-1-6-14-21,22-15-7-2-8-16-22)23-17-9-3-10-18-23/h1-3,5-10,13-18H,4,11-12,19-20H2/p+1
InChIKeyMYBSLSONXCNFPL-UHFFFAOYSA-O
XLogP5.26
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.45
LogP ≤ 55.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(5-carboxy-5,5-difluoropentyl)-triphenylphosphanium
CID 21329542
(4-carboxy-3,3-difluorobutyl)-triphenylphosphanium;(4-carboxy-4,4-difluorobutyl)-triphenylphosphanium;dibromide
CID 21432341
2,2-difluoro-14-phenyltetradecanoic acid
CID 67700090
2,2-difluoro-18-phenyloctadecanoic acid
CID 67701072
triphenyl(7-triphenylphosphaniumylheptyl)phosphanium dibromide
CID 19082496
9-carboxynonyl(triphenyl)phosphanium iodide
CID 126698035
8-(carboxyamino)octyl-triphenylphosphanium
CID 158859185
bromomethane;6-carboxyhexyl(triphenyl)phosphanium
CID 177012688
triphenyl(3-triphenylphosphaniumylpropyl)phosphanium;hydrobromide
CID 22210440
(4-carboxy-3,3,4-trimethylpentyl)-triphenylphosphanium
CID 59411838
7-(carboxyamino)heptyl-triphenylphosphanium bromide
CID 135362749
4-fluorobutyl(triphenyl)phosphanium
CID 21187191

Frequently Asked Questions

What is the IUPAC name of (6-carboxy-6,6-difluorohexyl)-triphenylphosphanium?
The IUPAC name of (6-carboxy-6,6-difluorohexyl)-triphenylphosphanium (CID 21401780) is (6-carboxy-6,6-difluorohexyl)-triphenylphosphanium.
What is the SMILES notation for (6-carboxy-6,6-difluorohexyl)-triphenylphosphanium?
The canonical SMILES for (6-carboxy-6,6-difluorohexyl)-triphenylphosphanium is O=C(O)C(F)(F)CCCCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of (6-carboxy-6,6-difluorohexyl)-triphenylphosphanium?
The InChIKey is MYBSLSONXCNFPL-UHFFFAOYSA-O. The full InChI is InChI=1S/C25H25F2O2P/c26-25(27,24(28)29)19-11-4-12-20-30(21-13-5-1-6-14-21,22-15-7-2-8-16-22)23-17-9-3-10-18-23/h1-3,5-10,13-18H,4,11-12,19-20H2/p+1.
What are the key properties of (6-carboxy-6,6-difluorohexyl)-triphenylphosphanium?
(6-carboxy-6,6-difluorohexyl)-triphenylphosphanium has a molecular weight of 427.45 g/mol, XLogP of 5.26, 10 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (6-carboxy-6,6-difluorohexyl)-triphenylphosphanium is sourced from PubChem (CID 21401780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).