(4-carboxy-3,3-difluorobutyl)-triphenylphosphanium;(4-carboxy-4,4-difluorobutyl)-triphenylphosphanium;dibromide

C46H44Br2F4O4P2 — CID 21432341

IUPAC(4-carboxy-3,3-difluorobutyl)-triphenylphosphanium;(4-carboxy-4,4-difluorobutyl)-triphenylphosphanium;dibromide
SMILESO=C(O)C(F)(F)CCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1.O=C(O)CC(F)(F)CC[P+](c1ccccc1)(c1ccccc1)c1ccccc1.[Br-].[Br-]
InChIInChI=1S/2C23H21F2O2P.2BrH/c24-23(25,22(26)27)17-10-18-28(19-11-4-1-5-12-19,20-13-6-2-7-14-20)21-15-8-3-9-16-21;24-23(25,18-22(26)27)16-17-28(19-10-4-1-5-11-19,20-12-6-2-7-13-20)21-14-8-3-9-15-21;;/h1-9,11-16H,10,17-18H2;1-15H,16-18H2;2*1H
InChIKeyUMNUNSXGHXJSAU-UHFFFAOYSA-N
MW958.60 g/mol
LogP2.97
Rot. Bonds16

About (4-carboxy-3,3-difluorobutyl)-triphenylphosphanium;(4-carboxy-4,4-difluorobutyl)-triphenylphosphanium;dibromide

(4-carboxy-3,3-difluorobutyl)-triphenylphosphanium;(4-carboxy-4,4-difluorobutyl)-triphenylphosphanium;dibromide (PubChem CID 21432341) has the molecular formula C46H44Br2F4O4P2 and a molecular weight of 958.60 g/mol. Its IUPAC name is (4-carboxy-3,3-difluorobutyl)-triphenylphosphanium;(4-carboxy-4,4-difluorobutyl)-triphenylphosphanium;dibromide.

Molecular Properties

Compound Name(4-carboxy-3,3-difluorobutyl)-triphenylphosphanium;(4-carboxy-4,4-difluorobutyl)-triphenylphosphanium;dibromide
PubChem CID21432341
Molecular FormulaC46H44Br2F4O4P2
Molecular Weight958.60 g/mol
Exact Mass956.10
IUPAC Name(4-carboxy-3,3-difluorobutyl)-triphenylphosphanium;(4-carboxy-4,4-difluorobutyl)-triphenylphosphanium;dibromide
SMILESO=C(O)C(F)(F)CCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1.O=C(O)CC(F)(F)CC[P+](c1ccccc1)(c1ccccc1)c1ccccc1.[Br-].[Br-]
InChIInChI=1S/2C23H21F2O2P.2BrH/c24-23(25,22(26)27)17-10-18-28(19-11-4-1-5-12-19,20-13-6-2-7-14-20)21-15-8-3-9-16-21;24-23(25,18-22(26)27)16-17-28(19-10-4-1-5-11-19,20-12-6-2-7-13-20)21-14-8-3-9-15-21;;/h1-9,11-16H,10,17-18H2;1-15H,16-18H2;2*1H
InChIKeyUMNUNSXGHXJSAU-UHFFFAOYSA-N
XLogP2.97
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds16
Heavy Atoms58
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500958.60
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(5-carboxy-5,5-difluoropentyl)-triphenylphosphanium
CID 21329542
(6-carboxy-6,6-difluorohexyl)-triphenylphosphanium
CID 21401780
7-(carboxyamino)heptyl-triphenylphosphanium bromide
CID 135362749
triphenyl(7-triphenylphosphaniumylheptyl)phosphanium dibromide
CID 19082496
8-(carboxyamino)octyl-triphenylphosphanium
CID 158859185
9-carboxynonyl(triphenyl)phosphanium iodide
CID 126698035
(4-carboxy-3,3-difluorobutyl)-triphenylphosphanium;(Z)-2,2-difluoro-7-[(1R,2R,3R,4S)-3-[(2-phenylethylsulfonylamino)methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
CID 88655679
(4-carboxy-3,3,4-trimethylpentyl)-triphenylphosphanium
CID 59411838
(4-carboxy-3,3,4,4-tetradeuteriobutyl)-triphenylphosphanium bromide
CID 87185959
2-carboxyethyl(triphenyl)phosphanium;molecular bromine;bromide
CID 102601236
bromomethane;6-carboxyhexyl(triphenyl)phosphanium
CID 177012688
triphenyl(3-triphenylphosphaniumylpropyl)phosphanium;hydrobromide
CID 22210440

Frequently Asked Questions

What is the IUPAC name of (4-carboxy-3,3-difluorobutyl)-triphenylphosphanium;(4-carboxy-4,4-difluorobutyl)-triphenylphosphanium;dibromide?
The IUPAC name of (4-carboxy-3,3-difluorobutyl)-triphenylphosphanium;(4-carboxy-4,4-difluorobutyl)-triphenylphosphanium;dibromide (CID 21432341) is (4-carboxy-3,3-difluorobutyl)-triphenylphosphanium;(4-carboxy-4,4-difluorobutyl)-triphenylphosphanium;dibromide.
What is the SMILES notation for (4-carboxy-3,3-difluorobutyl)-triphenylphosphanium;(4-carboxy-4,4-difluorobutyl)-triphenylphosphanium;dibromide?
The canonical SMILES for (4-carboxy-3,3-difluorobutyl)-triphenylphosphanium;(4-carboxy-4,4-difluorobutyl)-triphenylphosphanium;dibromide is O=C(O)C(F)(F)CCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1.O=C(O)CC(F)(F)CC[P+](c1ccccc1)(c1ccccc1)c1ccccc1.[Br-].[Br-].
What is the InChIKey of (4-carboxy-3,3-difluorobutyl)-triphenylphosphanium;(4-carboxy-4,4-difluorobutyl)-triphenylphosphanium;dibromide?
The InChIKey is UMNUNSXGHXJSAU-UHFFFAOYSA-N. The full InChI is InChI=1S/2C23H21F2O2P.2BrH/c24-23(25,22(26)27)17-10-18-28(19-11-4-1-5-12-19,20-13-6-2-7-14-20)21-15-8-3-9-16-21;24-23(25,18-22(26)27)16-17-28(19-10-4-1-5-11-19,20-12-6-2-7-13-20)21-14-8-3-9-15-21;;/h1-9,11-16H,10,17-18H2;1-15H,16-18H2;2*1H.
What are the key properties of (4-carboxy-3,3-difluorobutyl)-triphenylphosphanium;(4-carboxy-4,4-difluorobutyl)-triphenylphosphanium;dibromide?
(4-carboxy-3,3-difluorobutyl)-triphenylphosphanium;(4-carboxy-4,4-difluorobutyl)-triphenylphosphanium;dibromide has a molecular weight of 958.60 g/mol, XLogP of 2.97, 16 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-carboxy-3,3-difluorobutyl)-triphenylphosphanium;(4-carboxy-4,4-difluorobutyl)-triphenylphosphanium;dibromide is sourced from PubChem (CID 21432341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).